1 | 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]

1,2-Dibromo-3-chloropropane

admin 5月 13th, 2024 News

1,2-dibromo-3-chloropropane structural formula

Structural formula

Business number	02AG
Molecular formula	C3H5Br2Cl
Molecular weight	236.33
label	Dibromochloropropane, 3-Chloro-1,2-dibromopropane, Fumazone, Nemagon, Nemazont, Dibromochloropropane, soil fumigant, nematicides, Halogenated hydrocarbon solvents

Numbering system

CAS number:96-12-8

MDL number:MFCD00039365

EINECS number:202-479-3

RTECS number:TX8750000

BRN number:1732077

PubChem number:24862844

Physical property data

1. Properties: light yellow liquid with pungent odor.

2. Relative density (g/mL, 20/4?): 2.081

3. Relative vapor density (g/mL, air=1): 8.2

4. Melting point (ºC): 6

5. Boiling point (ºC, normal pressure): 200

6. Boiling point (ºC, 1.33KPa): 196

7. Refractive index (25ºC): 1.553

8. Flash point (ºC): 77

9. Saturated vapor pressure (kPa, 21ºC): 0.12

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10. Solubility: Slightly soluble in water, soluble in ethanol, acetone, hydrocarbons, etc. Miscible with oils, dichloropropane and isopropyl alcohol.

Toxicological data

1. Irritation: Rabbit transdermal: 10 g severe irritation. Rabbit eye: 1% mild irritation.

2. Acute toxicity: Oral LD5O in rats: 170mg/kg

Oral LD5O in mice: 260mg/kg

Inhalation LC50 in rats: 154ppm, 4 hours 3. Harmful to human body. It is highly toxic and has been found to be carcinogenic in oral tests on mice.

Ecological data

This substance is harmful to the environment. Special attention should be paid to the pollution of water and air. It is extremely destructive to the atmospheric ozone layer.

Molecular structure data

1. Molar refractive index: 36.21

2. Molar volume (cm³/mol): 116.1

3. Isotonic specific volume (90.2K ): 291.6

4. Surface tension (dyne/cm): 39.6

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 14.35

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 2.4

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 0

4. Number of rotatable chemical bonds: 2

p>

5. Number of tautomers:

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

7. Number of heavy atoms: 6

8. Surface charge: 0

9. Complexity: 32

10. Number of isotope atoms: 0

11. Determine the atomic configuration Number of centers: 0

12. Uncertain number of atomic stereocenters: 1

13. Determined number of chemical bond stereocenters: 0

14. Uncertain Number of stereocenters of chemical bonds: 0

15, number of covalent bond units: 1

Properties and stability

Avoid contact with strong oxidizing agents.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire and heat sources. They should be stored separately from oxidants 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

Add 3-chloropropene and bromine at normal pressure and 10-25°C, and the reaction product is purified by vacuum distillation. Add the original drug to the emulsifier and xylene, and emulsify at 55-60°C for half an hour to make an 80% emulsion. Raw material consumption quota: 3-chloropropene (92%) 310kg/t, liquid bromine 600kg/t

Purpose

Mainly used as solvent, soil fumigant, and nematicide.

Articles tagged with: 1

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

1,2-Dibromo-3-chloropropane

Numbering system

Physical property data

Toxicological data

Ecological data

Molecular structure data

Compute chemical data

Properties and stability

Storage method

Synthesis method

Purpose

PRODUCT