1 | Dioxolane,dioxane,Morpholine,Morpholine derivatives

1,2-Epoxyphenylethane

admin 5月 11th, 2024 News

1,2-epoxyphenylene ethane structural formula

Structural formula

Business number	02AD
Molecular formula	C8H8O
Molecular weight	120.15
label	Epoxyphenylene oxide, styrene epoxide, ?,?-epoxystyrene, Styrene-7,8-oxide, Phenyloxirane, ?,?-Epoxystyrene, 1,2-Epoxystyrene, Epoxy resin thinner, Ether and acetal solvents

Numbering system

CAS number:96-09-3

MDL number:MFCD00005121

EINECS number:202-476-7

RTECS number:CZ9625000

BRN number:108582

PubChem number:24899628

Physical property data

1. Properties: colorless to light yellow liquid with aromatic smell.

2. Relative density (g/mL, 25/4?): 1.0469

3. Relative vapor density (g/mL, air=1): 4.14

4. Melting point (ºC): -37

5. Boiling point (ºC, 101.3kPa): 194

6. Boiling point (ºC, 3.33kPa): 91

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7. Refractive index (20ºC): 1.535

8. Flash point (ºC): 79

9. Specific rotation (º): Undetermined

7. p>

10. Autoignition point or ignition temperature (ºC): 497.8

11. Vapor pressure (mmHg, 20ºC): <1

12. Saturated vapor pressure ( kPa, 20ºC): 0.048

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 ): 22.0

18. Lower explosion limit (%, V/V): 1.1

19. Solubility: insoluble in water, miscible in methanol, ether, tetrachloride Carbon, benzene, acetone, chloroform.

Toxicological data

1. Acute toxicity: rat oral LD50: 2000mg/kg; rabbit transdermal LD50: 2830mg/kg

2. Can be absorbed into the body through inhalation, skin and ingestion. This substance irritates the eyes and skin, causes dizziness, drowsiness, confusion, vomiting, and causes skin allergies. This substance may be a human carcinogen under long-term or repeated exposure.

Ecological data

This substance is harmful to the environment, and special attention should be paid to the pollution of water bodies.

Molecular structure data

1. Molar refractive index: 35.27

2. Molar volume (cm³/mol): 108.4

3.? Isotonic specific volume (90.2K): 278.0

4. Surface tension (dyne/cm): 43.2

5. Dielectric constant:

6. Even Polar distance (10^-24cm³):

7. Polarizability: 13.98

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 1.6

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 1

5. Number of tautomers:

6. Topological molecular polar surface area (TPSA): 12.5

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 94.7

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 Number: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. Avoid contact with oxidants, acids, and alkalis. It is flammable and can form explosive mixtures with air.

2. Chemical properties: Under the action of acid, alkali or certain metal salts, the substance may polymerize when heated to 200°C.

3. For its toxicity and protection, please refer to ethylene oxide.

4. Exist in tobacco leaves and smoke.

Storage method

Stored in a cool, ventilated warehouse. Keep away from fire and heat sources. Protect from direct sunlight. Keep container sealed and strictly prohibited from contact with air. They should be stored separately from oxidants, acids, and alkalis, 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.

Stored in a cool, dry, ventilated warehouse, away from fire and heat sources, moisture-proof, sun-proof, and sealed. Store and transport according to general chemical regulations.

Packed in 200kg galvanized iron drum

Synthesis method

1. Mix 42g peroxybenzoic acid, 30g styrene and 400ml chloroform, and keep at 0? for 24h. Take a sample to check and there should be a slight excess of peroxybenzoic acid. Wash the reaction product with excess 10% sodium hydroxide solution to remove benzoic acid. Then wash with water to remove alkali, dry over anhydrous sodium sulfate, collect the 188-192°C fraction by distillation, and obtain 24-26g of styrene oxide.

2. Epoxyphenylene oxide is obtained from styrene, sodium bromide, sulfuric acid and liquid caustic soda through halogenation reaction, saponification reaction and distillation.

Purpose

Used as pharmaceutical and spice intermediates. It is used as an intermediate in the production of benzene glycol and its derivatives, and also as a diluent in the epoxy resin industry.

1,2,4,5-Tetrachlorobenzene

admin 5月 11th, 2024 News

1,2,4,5-Tetrachlorobenzene Structural Formula

Structural formula

Business number	02A7
Molecular formula	C6H2Cl4
Molecular weight	215
label	None

Numbering system

CAS number:95-94-3

MDL number:MFCD00000549

EINECS number:202-466-2

RTECS number:DB9450000

BRN number:1618315

PubChem number:24848038

Physical property data

1. Character: white flakes^[1]

2. Melting point (?): 139~142^[2]

3. Boiling point (?): 243~246^[3]

4. Relative density (water=1): 1.73 (10?)^{[4 ]}

5. Relative vapor density (air=1): 7.4^[5]

6. Saturated vapor pressure (kPa): <0.013 (25?)^[6]

7. Critical temperature (?): 489.8^[7]

8 .Critical pressure (MPa): 3.38^[8]

9. Octanol/water partition coefficient: 4.64^[9]

10. Flash point (?): 155 (CC) ^[10]

11. Solubility: insoluble in water, slightly soluble in ethanol, soluble in benzene and ether and chloroform. ^[11]

12. Vapor pressure temperature (ºC, 5.33kPa): 146

13. Vapor pressure temperature (ºC, 8.0kPa) :157.7

14. Vapor pressure temperature (ºC, 13.3kPa): 173.5

15. Vapor pressure temperature (ºC, 26.7kPa): 196

16. Vapor pressure temperature (ºC, 53.3kPa): 220.3

17. Vapor pressure temperature (ºC, 101.3kPa): 245

18. Gas phase standard entropy (J ·mol^-1·K^-1): 393.60

19. Gas phase standard hot melt (J·mol^-1·K^-1)?144.79

Toxicological data

1. Acute toxicity^[20] LD50: 1500mg/kg (rat oral)

2. Irritation No data yet

3. Subacute and chronic toxicity ^[21] Rabbit inhalation contains 20% tetrachlorobenzene (concentration 4~ 5g/m³ or 8~10g/m³) powder for 1 to 17 days, resulting in a decrease in red blood cells and hemoglobin and an increase in lymphocytes. When rats were fed 0.005 mg/kg, the conditioned reflex activity was changed, the sulfhydryl content in the serum was reduced, and the liver function was slightly disordered.

Ecological data

1. Ecotoxicity^[22]

LC50: 4.35mg/L (48h), 1.55mg/L (96h) (blue gill sunfish); 26.4mg/L (48h) (medaka)

2. Biodegradability^[23]

Aerobic biodegradation (h): 672~4320

Anaerobic biodegradation (h): 2880~17280

3. Non-biodegradability^[24]

Photooxidation half-life in air (h): 763.1~7631

First-order hydrolysis half-life (h): >879a

4. Bioaccumulation ^[25]

BCF: 2720~4830 (carp, exposure concentration 10ppb, exposure time 8 weeks ); 1650~3930 (carp, exposure concentration 1ppb, exposure time 8 weeks)

Molecular structure data

1. Molar refractive index: 45.83

2. Molar volume (cm³/mol): 137.2

3. Isotonic specific volume (90.2K ): 350.7

4. Surface tension (dyne/cm): 42.6

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 18.16

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: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 10

8. Surface charge: 0

9. Complexity: 90.3

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. Stability^[26] Stable

2. Incompatible substances^[27] Strong oxidizing agent, strong alkali

3. Conditions to avoid contact^[28] Heating

4. Polymerization hazard^[29] No polymerization

5. Decomposition products^[30] Hydrogen chloride

Storage method

Storage Precautions^[31] Store in a cool, ventilated warehouse. Keep away from fire and heat sources. The packaging is 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. Suitable materials should be available in the storage area to contain spills.

Synthesis method

Prepared from chlorination of o-dichlorobenzene.

Purpose

Used as an intermediate in organic synthesis. ^[32]

1,2,4-Trimethylbenzene

admin 5月 8th, 2024 News

1,2,4-Trimethylbenzene Structural Formula

Structural formula

Business number	029F
Molecular formula	C9H12
Molecular weight	120.19
label	pseudoanisolein, Pseudocumol, Pseudocumene, Asymmetrical trimethylbenzene, For the synthesis of spices and dyes, gas liquid chromatography reference materials, Hydrocarbon solvent

Numbering system

CAS number:95-63-6

MDL number:MFCD00008527

EINECS number:202-436-9

RTECS number:DC3325000

BRN number:1903005

PubChem number:24900445

Physical property data

1. Properties: colorless liquid with aromatic smell. ^[1]

2. Melting point (ºC): -43.8^[2]

3. Boiling point (ºC): 168.9^[3]

4. Relative density (water = 1): 0.88^[4]

5. Relative vapor Density (air=1): 4.1^[5]

6. Saturated vapor pressure (kPa): 1.33 (51.6ºC)^[6]

7. Heat of combustion (kJ/mol): -5190.3^[7]

8. Critical temperature (ºC): 376.13^[8]

9. Critical pressure (MPa): 3.23^[9]

10. Octanol/water partition coefficient: 3.8^[10]

11. Flash point (ºC): 44 (CC) ^[11]

12. Ignition temperature (ºC) ): 500^[12]

13. Explosion upper limit (%): 6.4^[13]

14. Explosion lower limit (%): 0.9^[14]

15. Solubility: insoluble in water, miscible in acetone, petroleum ether, soluble in ethanol, ether, benzene and other organic substances Solvent. ^[15]

16. Viscosity (mPa·s, 20ºC): 1.01

17. Specific heat capacity (KJ/(kg·K)): 1.7734

18. Thermal conductivity (W/(m·K)): 0.1344

19. Eccentricity factor: 0.379

20. Solubility parameter (J ·cm^-3)^0.5: 17.945

21. van der Waals area (cm²·mol^-1): 1.026×10¹⁰

22. van der Waals volume (cm³·mol^-1): 81.810

23. Gas phase standard combustion heat (enthalpy) (kJ·mol^-1): -5242.72

24. Gas phase standard Claimed heat (enthalpy) (kJ·mol^-1): -13.85

25. Gas phase standard entropy (J·mol^-1·K^-1): 395.31

26. Gas phase standard free energy of formation (kJ·mol^-1): 117.5

27. Gas phase standard hot melt (J·mol^-1·K^-1): 149.71

28. Liquid phase standard combustion heat (enthalpy) (kJ ·mol^-1): -5194.77

29. Liquid phase standard claims heat (enthalpy) (kJ·mol^-1): -61.80

30. Liquid phase standard entropy (J·mol^-1·K^-1): 283.38

31. Liquid phase Standard free energy of formation (kJ·mol^-1): 105.96

32. Liquid phase standard hot melt (J·mol^-1·K^-1)?212.1

Toxicological data

1. Acute toxicity^[16] LC50: 18000mg/m³ (rat inhalation, 4h)

2. Irritation No data available

3. Subacute and chronic toxicity^[17] Rabbits were injected subcutaneously with 2~3g/(kg·d), which caused local exudation and necrosis; after 3 weeks, there were cytopenias and temporary leukopenia or increase.

Ecological data

1. Ecotoxicity^[18] LC50: 7.72mg/L (96h) (fathead minnow, dynamic) 18mg/L (48h) (medaka)

2. Biodegradability^[19]

Aerobic biodegradation (h): 168~672

Anaerobic biodegradation (h): 672~2688

3. Non-biodegradability^[20]

Photooxidation half-life in water (h): 1056~43000

Photooxidation half-life in air (h): 1.6~16

4. Bioaccumulation ^[21] BCF: 33~275 (carp, contact concentration 0.2ppm, contact time 8 weeks); 31~207 (carp, contact concentration 0.02ppm, contact time 8 weeks)

Molecular structure data

1. Molar refractive index: 40.72

2. Molar volume (cm³/mol): 138.2

3. Isotonic specific volume (90.2K ): 320.2

4. Surface tension (dyne/cm): 28.7

5. Polarizability (10-24cm3): 16.14

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 3

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 0

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 86

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. Stability^[22] Stable

2. Incompatible substances^[23] Strong oxidants, acids, halogens, etc.

3. Polymerization hazard^[24] No polymerization

Storage method

Storage Precautions^[25] Store in a cool, ventilated warehouse. The storage temperature should not exceed 37°C and should be kept away from fire and heat sources. Keep container tightly sealed. should be kept away from oxidizer, do not store together. Use explosion-proof lighting and ventilation facilities. It is prohibited to use mechanical equipment and tools that are prone to sparks. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

C9-C10 aromatics obtained from catalytic reforming or naphtha cracking all contain mixed trimethylbenzenes, such as 1,2,4-trimethylbenzene. Taking reformed aromatics as an example, the 1,2,4-trimethylbenzene content is as high as more than 40%. Products with a purity of more than 99% can be obtained by distillation. For example, two float valve towers (200 layers in total) are used to separate 1,2,4-trimethylbenzene from reformed aromatics, with a purity of 95-97% and a yield of 58- 78%.

Purpose

Used in organic synthesis and pharmaceutical industry, and also used as analytical reagents. ^[26]

Articles tagged with: 1

1,2-Epoxyphenylethane

Numbering system

Physical property data

Toxicological data

Ecological data

Molecular structure data

Compute chemical data

Properties and stability

Storage method

Synthesis method

Purpose

1,2,4,5-Tetrachlorobenzene

Numbering system

Physical property data

Toxicological data

Ecological data

Molecular structure data

Compute chemical data

Properties and stability

Storage method

Synthesis method

Purpose

1,2,4-Trimethylbenzene

Numbering system

Physical property data

Toxicological data

Ecological data

Molecular structure data

Compute chemical data

Properties and stability

Storage method

Synthesis method

Purpose

PRODUCT