2 | Dioxolane,dioxane,Morpholine,Morpholine derivatives

2,4,5-Trichlorophenol

admin 5月 11th, 2024 News

2,4,5-Trichlorophenol structural formula

Structural formula

Business number	02A8
Molecular formula	C6H3Cl3O
Molecular weight	197.45
label	2,4,5-Trichlorophenol, 2,4,5-Trichlorophenol, 2,4,5-Trichloro-1-hydroxy-benzene, Aromatic halogen derivatives

Numbering system

CAS number:95-95-4

MDL number:MFCD00002170

EINECS number:202-467-8

RTECS number:SN1400000

BRN number:607569

PubChem number:24889473

Physical property data

1. Properties: colorless needle-like crystals or gray flakes with a strong phenol smell.

2. Density (g/mL, 25?): 1.678

3. Relative vapor density (g/mL, air=1): 7.4

4. Melting point (ºC): 68

5. Boiling point (ºC, normal pressure): 246

6. Boiling point (ºC, 18mmHg): Undetermined

7. Refractive index: Undetermined

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, 72ºC) : 0.133

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) partition coefficient: Undetermined

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

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

19. Solubility: Insoluble in water, soluble in carbon tetrachloride, alcohol, benzene, and ether.

Toxicological data

1. Acute toxicity: Rat oral LD50: 820mg/kg; Rat intraperitoneal LD50: 355mg/kg; Rat subcutaneous LD50: 2260mg/kg;

Mouse oral LD50 : 600mg/kg; mouse intravenous LD50: 56mg/kg; guinea pig oral LD50: 1mg/kg; mammal LD50: 150mg/kg;

2. Other multiple dose toxicity: rat oral TDLo: 98mg/kg/98D-C;

3. Chronic toxicity/carcinogenicity

Mouse skin contact TDLo: 6700mg/kg/16W-I;

4. Reproductive toxicity

Oral TDLo in mice: 4mg/kg (8-12 days after conception in female mice);

5. Mutagenicity

Microbiology Salmonella typhimurium mutation: 10?g/plate;

Cytogenetic analysis of hamster ovary: 150mg/L;

Ecological data

This substance is harmful to the environment and it is recommended not to let it enter the environment.

Molecular structure data

1. Molar refractive index: 42.81

2. Molar volume (cm³/mol): 123.7

3. Isotonic specific volume (90.2K): 329.8

4. Surface tension (dyne/cm): 50.5

5. Polarizability (10 -24cm3): 16.97

Compute chemical data

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

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 3

6. Topological molecule polar surface area 20.2

7. Number of heavy atoms: 10

8. Surface charge: 0

9. Complexity: 120

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. Avoid contact with oxidants, acid anhydrides, and acid chlorides.

2. It is highly toxic and highly irritating if swallowed or inhaled. Can be poisoned by absorption through the skin. The oral dose for rats is LD50820mg/kg, and the oral dose for guinea pigs is LD501000mg/kg.
?

Storage method

1. Store in a cool, ventilated warehouse. Keep away from fire and heat sources. Protect from direct sunlight. The packaging is sealed. They should be stored separately from oxidants, acid anhydrides and acid chlorides, 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.

2. The wooden box outside the glass bottle is lined with padding or an iron drum. Store in a cool, ventilated warehouse; load and unload with care when handling to prevent damage to the container.

Synthesis method

Put 2,3,5,6-tetrachlorobenzene, solid alkali, and methanol into the autoclave, control the temperature at 135-152°C, and the pressure at 0.5-1.4MPa, and keep it for 14 hours. The reaction solution is cooled to 60°C, methanol is recovered by distillation, the residual liquid is released, cooled for crystallization, and filtered. Dissolve the crystals in water, heat to 70°C, add insurance powder, adjust pH = 9.2-9.6, add activated carbon, and decolorize at 95°C for half an hour. Filter, cool the filtrate to below 15°C, add hydrochloric acid to pH=2-3, filter out 2,4,5-trichlorophenol, and dry at 45°C to obtain the finished product.

Purpose

Used as fungicide and gas chromatography comparison sample.

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]

2,5-xylenol

admin 5月 10th, 2024 News

2,5-xylenol structural formula

Structural formula

Business number	02A2
Molecular formula	C8H10O
Molecular weight	122.16
label	1-Hydroxy-2,5-xylene, 2-hydroxy-p-xylene, p-xylenol, 6-Methyl m-cresol, 1,4-dimethyl-2-hydroxybenzene, 2-Hydroxy-p-xylene, p-Xylenol, 2,5-Dimethylphenol, 6-Methyl-m-cresol, 1,4-Dimethyl-2-hydroxybenzene, disinfectant, phenolic solvents, drug, plasticizer, D

Numbering system

CAS number:95-87-4

MDL number:MFCD00002237

EINECS number:202-461-5

RTECS number:ZE5775000

BRN number:1099260

PubChem number:24893530

Physical property data

1. Properties: white crystal.

2. Boiling point (ºC, 101.3kPa): 211.5

3. Boiling point (ºC, 13.3kPa): 143

4. Boiling point (ºC, 2.67 kPa): 105

5. Melting point (ºC): 74.8

6. Relative density (g/mL, 25/25ºC, solid): 1.189

7. Relative density (g/mL, 80/4ºC): 0.9770

8. Flash point (ºC): 85

9. Kinematic viscosity (m²

sup>/s, 80ºC): 1.61×10^-6

10. Kinematic viscosity (m²/s, 120ºC): 0.825×10 ^-6

11. Kinematic viscosity (m²/s, 160ºC): 0.528×10^-6

12. Heat of evaporation (KJ/mol): 46.97

13. Heat of generation (KJ/mol): 246.85

14. Heat of combustion (KJ/mol) : 4333.51

15. Critical temperature (ºC): 449.9

16. Vapor pressure (kPa, 92ºC): 1.33

17. Solubility (%, 25ºC , water): 0.25

18. Solubility: Hardly soluble in water, miscible with ethanol, chloroform, ether, benzene, etc. Soluble in sodium hydroxide aqueous solution.

19. Refractive index at room temperature (n²⁵): 1.5119⁷⁵

20. Relative density (25?, 4? ): 0.899¹⁶⁰

21. Relative density (20?, 4?): 0.9770⁸⁰

22. Crystal phase Phase standard heat of combustion (enthalpy) (kJ·mol^-1): -4330.6

23. Crystal phase standard claims heat (enthalpy) (kJ·mol^-1): -246.6

24. Gas phase standard combustion heat (enthalpy) (kJ·mol^-1): -4415.6

25. Gas phase standard claimed heat (enthalpy) (kJ·mol ^-1): -161.6

26. Gas phase standard entropy (J·mol^-1·K^-1) : 395.87

27. Gas phase standard formation free energy (kJ·mol^-1): -39.5

28. Gas phase standard hot melt (J·mol ^-1·K^-1)?157.09

Toxicological data

1. Acute toxicity: Rat oral LD50: 444mg/kg; Rat LD50: 730mg/kg; kg;

2. Chronic toxicity/carcinogenicity

Mouse skin contact TDLo: 4000mg/kg/20W-I;

3. Vapor to eyes It has an irritating effect on respiratory tract mucosa.

Ecological data

Will not biodegrade. BOD5 (five-day biological oxygen demand): 0 This substance is harmful to the environment. Special attention should be paid to the pollution of air, water environment and water sources.

Water hazard class 3 (German regulations) (self-assessment via list): Extremely hazardous to water.

Do not allow this product to come into contact with groundwater, waterways, or sewage systems, even in small amounts.

Even extremely small amounts of product seeping into the ground can pose a hazard to drinking water.

It is also poisonous to fish and plankton in water bodies.

Do not discharge materials into the surrounding environment without government permission.

Toxic to organic matter in water.

Molecular structure data

1. Molar refractive index: 37.78

2. Molar volume (cm³/mol): 120.4

3. Isotonic specific volume (90.2K ): 297.5

4. Surface tension (dyne/cm): 37.2

5. Dielectric constant:

6. Dipole moment (10^-30C·m,20ºC): 4.77

7. Polarizability: 14.9

Compute chemical data

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

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 9

6. Topological molecule polar surface area 20.2

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 90.6

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. Avoid contact with strong oxidants. Corrosive and toxic. Can burn when exposed to open fire.

2. Exist in oriental tobacco leaves and smoke.

3. Highly toxic!

Storage method

Store in a cool, ventilated warehouse. Keep away from fire and heat sources. Protect from direct sunlight. The packaging is sealed. They should be stored separately from oxidants 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

1. It is produced from 2,5-dimethylaniline through diazotization and hydrolysis.

2. Tobacco: OR, 26.

Purpose

Used in organic synthesis as disinfectants, solvents, pharmaceuticals, plasticizers and wetting agents.

Articles tagged with: 2

2,4,5-Trichlorophenol

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

2,5-xylenol

Numbering system

Physical property data

Toxicological data

Ecological data

Molecular structure data

Compute chemical data

Properties and stability

Storage method

Synthesis method

Purpose

PRODUCT