2 | Dioxolane,dioxane,Morpholine,Morpholine derivatives

1,2,3-Trichloropropene (cis-trans isomer mixture)

admin 5月 14th, 2024 News

1,2,3-trichloropropene (cis-trans isomer mixture) structural formula

Structural formula

Business number	02AN
Molecular formula	C3H3Cl3
Molecular weight	145
label	Aliphatic halogenated derivatives

Numbering system

CAS number:96-19-5

MDL number:None

EINECS number:None

RTECS number:UD2450000

BRN number:None

PubChem ID:None

Physical property data

1. Properties: colorless liquid.

2. Density (g/mL, 20?): 1.414

3. Relative vapor density (g/mL, air=1): Undetermined

4. Melting point (ºC): Undetermined

5. Boiling point (ºC, normal pressure): 142

6. Boiling point (ºC, kPa): Undetermined

7. Refractive index: 1.5030

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (mmHg, ºC): Undetermined

12. Saturated vapor pressure (kPa, ºC ): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical Pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) distribution coefficient: Undetermined

17. Explosion upper limit (%, V/V): Undetermined

18. Lower explosion limit (%, V/V): Undetermined

19. Solubility: Insoluble in water. Soluble in ethanol and chloroform.

Toxicological data

1. Skin/eye irritation

Open irritation test: rabbit, skin contact: 10mg/24H, severity of reaction: severe.

Standard Draize test: Rabbit, eye contact: 50 mg, severity of reaction: moderate.

2. Acute toxicity: Rat oral LD50: 616mg/kg; Rat inhalation LCLo: 500ppm/4H; Rabbit skin contact LD50: 640?L/kg;

3 , Other multi-dose toxicity: rats inhaled TCLo: 36ppm/6H/4W-C;

4. Mutagenicity

Mutation of microorganism Salmonella typhimurium: 1?mol/plate;

DNA inhibition of human HeLa cells: 1700?mol/L;

Ecological data

None

Molecular structure data

1. Molar refractive index: 30.39

2. Molar volume (cm³/mol): 105.6

3. Isotonic specific volume (90.2K ): 250.2

4. Surface tension (dyne/cm): 31.4

5. Polarizability (10-24cm3): 12.04

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 2.2

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 0

4. Number of rotatable chemical bonds: 1

5, Number of tautomers:

6, Topological molecular polar surface area (TPSA): 0

7 , Number of heavy atoms: 6

8, Surface charge: 0

9, Complexity: 57.1

10, Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 1

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14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Toxic, irritating to human lungs and stomach. Because the product contains a small amount of chloroacetone, it has tear-inducing properties. Protective equipment should be worn during operation and should be replaced immediately if it is attached to clothing.
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Storage method

For personal use, it is transported by pipeline; for export, it can be packed in iron drums.

Synthesis method

The preparation method is to add tetrachloropropane and ethanol into the reaction kettle, stir and heat to reflux, add potassium hydroxide in batches within 1 hour, complete the addition and reflux for 2 hours, cool, filter, and wash the filtrate twice with water. The water layer is extracted with dichloroethane, combined with the oil layer, desolvated, and distilled under reduced pressure. The 74-91°C/13.3 kPa fraction is collected as the finished product.

Purpose

Used as an intermediate for the herbicide oatmein.

It is mainly used as an intermediate for the pesticides and herbicides Ovenamidine and Odontamine No. 1, and is also a raw material for manufacturing special plastics.

1,2,3-Trichloropropane

admin 5月 14th, 2024 News

1,2,3-Trichloropropane Structural Formula

Structural formula

Business number	02AM
Molecular formula	C3H5Cl3
Molecular weight	147
label	Aliphatic halogenated derivatives

Numbering system

CAS number:96-18-4

MDL number:MFCD00000946

EINECS number:202-486-1

RTECS number:TZ9275000

BRN number:1732068

PubChem number:24869995

Physical property data

1. Properties: colorless to light yellow liquid with chloroform smell. ^[1]

2. Melting point (?): -14.7^[2]

3. Boiling point (?): 156.8^[3]

4. Relative density (water=1): 1.39 (20?)^[4]

5. Relative vapor density (air = 1): 5.0^[5]

6. Saturated vapor pressure (kPa): 1.33 (46?)^[6]

7. Heat of combustion (kJ/mol): -1733.0^[7]

8. Critical pressure (MPa): 3.87^[8]

9. Octanol/water partition coefficient: 2.27^[9]

10. Flash point (?): 71.1 (CC); 82.2 (OC) ^[10]

11. Ignition temperature (?): 304^[11]

12. Explosion upper limit (%): 12.6^[12]

13. Explosion lower limit (%): 3.2^[13]

14. Solubility: Slightly soluble in water, soluble in ethanol, ether, oils, lipids, and paraffin. ^[14]

15. Viscosity (mPa·s, 20ºC): 0.2505

16. Flash point (ºC, closed): 73.3

17. Flash point (ºC, open): 78.9

18. Vapor pressure (kPa, 9.0ºC): 0.13

19. Vapor pressure (kPa, 46.0ºC ): 1.33

20. Heat of evaporation (KJ/mol, b.p.): 40.56

21. Heat of combustion (KJ/mol, liquid): 1735.9

22. Specific heat capacity (KJ/(kg·K), 20ºC): 1.235

23. Volume expansion coefficient (K^-1, 20ºC): 0.00096

24. Relative density (25?, 4?): 1.3832

25. Refractive index at room temperature (n²⁵): 1.4812

26. Solubility Parameter (J·cm^-3)^0.5: 20.148

27.van der Waals area (cm²·mol ^-1): 8.690×10⁹

28. van der Waals volume (cm³·mol^-1): 62.720

29. Gas phase standard claims heat (enthalpy) (kJ·mol^-1): -182.9

30 .Liquid phase standard claimed heat (enthalpy) (kJ·mol^-1): -230.6

31. Liquid phase standard hot melt (J·mol^-1·K^-1): 172.4

Toxicological data

1. Acute toxicity^[15]

LD50: 108?l (150mg)/kg (rat oral); 369mg/kg ( Mouse oral); 372?l (517mg)/kg (rabbit transdermal)

LC50: 3400mg/m³ (mouse inhalation, 2h)

2. Irritation^[16]

Rabbit transdermal: 500?l (24h), mild irritation.

Rabbit eye: 100?l, moderate irritation.

3. Mutagenicity ^[17] Microbial mutagenicity: Salmonella typhimurium 500ng/dish. DNA damage: human lymphocytes 2mmol/L. Cytogenetic analysis: Rats inhaled 800?g/L. Sister chromatid exchange: hamster lung 300 ?mol/L.

4. Carcinogenicity^[18] IARC Carcinogenicity??Comment: G2A, possible human carcinogen.

Ecological data

1. Ecotoxicity^[19]

LC50: 42mg/L (7d) (Rainbow killifish); 109mg/L (48h) (Medaka)

EC50: 45mg/L (24h) (Daphnia)

2. Biodegradability ^[20]

Aerobic biodegradation (h): 4320~8640

Anaerobic biodegradation (h): 17280~34560

3. Non-biodegradability^[21]

Photooxidation half-life in air (h): 61~613

First-order hydrolysis half-life (h ): 44

4. Other harmful effects ^[22] This substance is harmful to the environment and has an accumulation effect in groundwater.

Molecular structure data

1. Molar refractive index: 30.45

2. Molar volume (cm³/mol): 112.5

3. Isotonic specific volume (90.2K ): 264.2

4. Surface tension (dyne/cm): 30.3

5. Polarizability: 12.07

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 0

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 6

8. Surface charge: 0

9. Complexity: 25.2

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. It is slightly corrosive to metals. When water is present, it decomposes into highly corrosive hydrogen chloride. Light can accelerate this decomposition. The acidity of 1,2,3-trichloropropane that has been stored or recycled for a long time should be checked before use. Toxic gases are produced during pyrolysis or combustion, so contact with red-hot objects should be avoided.

2. When heated with solid potassium hydroxide, hydrogen chloride is removed, and the main product of the reaction is 1,3-dichloropropene and a small amount of 2,3-dichloropropene. It is heated under pressure with water or sodium bicarbonate aqueous solution in the presence of copper to generate glycerin.

3. Stability^[23] Stable

4. Incompatible substances^[24] Strong oxidizing agent, strong alkali

5. Conditions to avoid contact^[25] Moist air, light, heat

6. Polymerization hazard^[26] No polymerization

7. Decomposition products^[27] Hydrogen chloride

Storage method

Storage Precautions^[28] Store in a cool, ventilated warehouse. Keep away from fire and heat sources. Keep container tightly sealed. They should be stored separately from oxidants, alkalis, and food chemicals, and avoid mixed storage. Equipped with the appropriate variety and quantity of fire equipment. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

1. ?-Propylene chloride chlorination method: Propylene is chlorinated at high temperature to obtain allyl chloride. After washing and separation, it is then chlorinated at low temperature and fractionated to obtain the finished product.

2. Dichloroisopropanol Law.

Purpose

1. Used to produce pesticides, organic synthesis, and gas chromatography comparison samples. Used as a paint stripper for varnishes and coatings, and a solvent for engine cleaning. It can also be used as a raw material for pesticides such as chlormequat and Oat Di No. 1.

2. Used as solvent and intermediate. ^[29]

2,3-dibromo-1-propanol

admin 5月 13th, 2024 News

2,3-dibromo-1-propanol structural formula

Structural formula

Business number	02AH
Molecular formula	C3H6Br2O
Molecular weight	217.89
label	2,3-Dibromopropanol, Allyl alcohol dibromide, 2,3-Dibromopropanol, 2,3-Dibromo-1-propanol, 1,2-Dibromopropan-3-ol, flame retardant, Multifunctional solvent

Numbering system

CAS number:96-13-9

MDL number:MFCD00004699

EINECS number:202-480-9

RTECS number:UB0175000

BRN number:1719127

PubChem number:24893858

Physical property data

1. Properties: colorless oily liquid.

2. Density (g/mL, 20/4?): 2.14

3. Boiling point (ºC, normal pressure): 219^d

4. Boiling point (ºC, 1.6KPa): 101

5. Refractive index (n20ºC): 1.5625

6. Flash point (ºC): 110

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7. Solubility: Soluble in alcohol, ether, benzene, acetone and acetic acid, slightly soluble in water.

Toxicological data

1. Skin/eye irritation: Standard Draize test: rabbit, eye contact: 100?L/24H, severity of reaction: severe.

2. Acute toxicity: Oral LD50 in rats: 681mg/kg; Inhalation LC50 in rats: 9920mg/m³/4H; Intraperitoneal LD50 in mice: 125mg/ kg; Rabbit skin contact LD50: 316mg/kg;

3. Other multiple dose toxicity: Rat by inhalation TCLo: 500mg/kg/4H-3W-I; Rat skin contact TDLo: 11505mg /kg/13W-I;

4. Chronic toxicity/carcinogenicity: Rat skin contact TDLo: 47940mg/kg/51W-I; Mouse skin contact TDLo: 37170mg/kg/42W- I;

5. Mutagenicity: Microbial Salmonella Typhimurium mutation: 203?g/plate;

Microbial Salmonella Typhimurium mutation: 3300?g/plate; Hamster cell mutation experiment: 20?mol/L ;

E. coli mutation: 313?g/plate; Drosophila oral sex chromosome loss and non-disjunction experiment: 500ppm;

Drosophila oral genetic translocation experiment: 500ppm ;DNA damage to rat cells: 1?mol/L;

nbsp; DNA synthesis in rat liver: 100 ?mol/L; morphological transformation of hamster embryos: 500 ?mol/L;

6. Toxic when taken orally. Irritating to eyes, respiratory system and skin. There is the possibility of irreversible damage to the body.

Ecological data

None

Molecular structure data

1. Molar refractive index: 32.90

2. Molar volume (cm³/mol): 102.3

3. Isotonic specific volume (90.2K ): 269.8

4. Surface tension (dyne/cm): 48.4

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 13.04

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 1.1

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 20.2

7. Number of heavy atoms: 6

8. Surface charge: 0

9. Complexity: 32

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 1

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

Stored in a cool and dark place.

Synthesis method

1. Obtained from the addition of propylene alcohol and bromine. Add propylene alcohol to the carbon tetrachloride solvent, perform bromination when adding bromine at 25-27°C, keep the temperature for 1 hour after adding (at 50±2°C), then distill to recover carbon tetrachloride, wash with water and sodium carbonate to pH The value is 7-8, dry, filter and clear, distill under reduced pressure, and collect the 140-160°C (2.66kPa) fraction as the finished product. It can also be produced without solvent: add propylene alcohol into the reaction pot, stir and cool. Add bromine dropwise below 10°C. The dropping speed is preferably such that the reaction temperature does not exceed 20°C. After the addition is completed, stir at room temperature for 1.5 hours, add water and stir for 10 minutes, let it stand, separate the oil layer, add sodium carbonate solution to neutralize it to neutrality. Leave to stand, separate the oil layer, distill under reduced pressure, and collect the 115-125°C (3.99-5.32kPa) fraction to obtain 2,3-dibromo-1-propanol.

2. Preparation method:

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In a reaction bottle equipped with a stirrer, thermometer and dropping funnel, add 58g (1.0mol) of propylene alcohol (2) and 100mL of carbon tetrachloride. While cooling in a water bath, slowly add 160g of bromine dropwise. (1.0 mol), control the dropping speed to keep the temperature of the reaction solution at 25~27°C. After the addition is completed, slowly increase the temperature to 50°C and keep the reaction for 1 hour. Carbon tetrachloride was evaporated under reduced pressure, and the residue was washed with water and sodium carbonate solution until neutral. Dry with anhydrous sodium sulfate and distill under reduced pressure. Collect the fraction at 115~125?/4~5.2kPa to obtain 175g of 2,3-1-propanol (1) with a yield of 80%. ^[1]

Purpose

Used in organic synthesis as solvent and flame retardant. Used as an intermediate for antidote dimercaprol and polyurethane foam, unsaturated polyester, phenolic, epoxy resin and polypropylene flame retardant products.

Articles tagged with: 2

1,2,3-Trichloropropene (cis-trans isomer mixture)

Numbering system

Physical property data

Toxicological data

Ecological data

Molecular structure data

Compute chemical data

Properties and stability

Storage method

Synthesis method

Purpose

1,2,3-Trichloropropane

Numbering system

Physical property data

Toxicological data

Ecological data

Molecular structure data

Compute chemical data

Properties and stability

Storage method

Synthesis method

Purpose

2,3-dibromo-1-propanol

Numbering system

Physical property data

Toxicological data

Ecological data

Molecular structure data

Compute chemical data

Properties and stability

Storage method

Synthesis method

Purpose

PRODUCT