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2,4,6-Trihydroxybenzoic acid

Published by BDMAEE on 2024-05-30 | Permalink

2,4,6-Trihydroxybenzoic acid structural formula

Structural formula

Business number	01TL
Molecular formula	C7H6O5
Molecular weight	170.12
label	Phloroglucinol formic acid, 2,4,6-Trihydroxybenzoic acid monohydrate, Phloroglucinol carboxylic acid, Phloroglucinic acid, Phloroglucinolcarboxylic acid

Numbering system

CAS number:83-30-7

MDL number:MFCD00002453

EINECS number:201-467-5

RTECS number:DH8910000

BRN number:2212148

PubChem number:24889588

Physical property data

1. Physical property data

1. Character: Uncertain.

2. Density (g/mL,25/4℃) : Unsure

3. Relative vapor density (g/mL,AIR=1): Unsure

4. Melting point (ºC):210

5. Boiling point (ºC,Normal pressure): Uncertain

6. Boiling point (ºC,5.2kPa): Unsure

7. Refractive index: Uncertain

8. Flash Point (ºC): Unsure

9. Specific optical rotation (º): Unsure

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

11. Vapor pressure (kPa,25ºC): Unsure

12. Saturated vapor pressure (kPa,60ºC): Unsure

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

14. Critical temperature (ºC): Unsure

15. Critical pressure (KPa): Unsure

16. Oil and water (octanol/Log value of water) partition coefficient: Uncertain

17. Explosion limit (%,V/V): Unsure

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

19. Solubility: Uncertain.

Toxicological data

Acute toxicity:

Mouse abdominal cavity LD50: >800 mg/kg;

Ecological data

None

Molecular structure data

None

Compute chemical data

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

2. Number of hydrogen bond donors: 4

3. Number of hydrogen bond acceptors: 5

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: 15

6. Topological molecule polar surface area 98

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 169

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

None

Storage method

None

Synthesis method

None

Purpose

None

4,4′-thiobis(6-tert-butyl-3-methylphenol)

Published by BDMAEE on 2024-05-20 | Permalink

4,4'-Thiobis(6-tert-butyl-3-methylphenol) structural formula

Structural formula

Business number	02BD
Molecular formula	C22H30O2S
Molecular weight	358.53
label	5-tert-butyl-4-hydroxy-2-methylphenylene sulfide, 4,4′-Thiobis(3-methyl-6-tert-butyl)phenol, Anti-aging agent 300, 5-tert-butyl-4-hydroxy-2-methyl phenyl sulfide, Antioxidants

Numbering system

CAS number:96-69-5

MDL number:MFCD00026287

EINECS number:202-525-2

RTECS number:GP3150000

BRN number:None

PubChem ID:None

Physical property data

1. Properties: white to yellowish brown powder.

2. Relative density (g/mL, 25/4℃): 1.06～1.12

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

4. Melting point (ºC): 161～164

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

6. Boiling point (ºC, kPa): Undetermined

7. Refractive index: Undetermined Determined

8. Flash point (ºC): 215

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Not determined

11. Vapor pressure (mmHg, 20.2ºC): Not determined

12. Saturated vapor pressure (kPa, ºC): Not determined

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

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. The logarithmic value of the oil-water (octanol/water) partition coefficient: Undetermined

17. The upper limit of explosion (%, V/V): Undetermined

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

19. Solubility: Soluble in benzene, ethanol, acetone, ether, slightly soluble in petroleum ether, insoluble in water.

Toxicological data

None

Ecological data

None

Molecular structure data

Molecular property data:

1. Molar refractive index: 108.82

2. Molar volume (cm³/mol): 320.3

3. etc. Zhangratong (90.2K): 846.3

4. Surface tension (dyne/cm): 48.7

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 43.14

Compute chemical data

1. sparseReference value for water parameter calculation (XlogP): 7.4

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 3

4 . Number of rotatable chemical bonds: 4

5. Number of tautomers: 21

6. Topological molecule polar surface area 65.8

7. Heavy atoms Number: 25

8. Surface charge: 0

9. Complexity: 396

10. Number of isotope atoms: 0

11. Determine the number of stereocenters of atoms: 0

12. Determine the number of stereocenters of atoms: 0

13. Determine the number of stereocenters of chemical bonds: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. White to brown powder.
2. Soluble in ethanol, benzene, acetone, ether and naphtha, slightly soluble in petroleum ether, insoluble in water.
3. This product has low toxicity.

Storage method

Store in a cool, dry place, pay attention to moisture and avoid high temperature.

Synthesis method

1.Synthesis of 3-methyl-6-tert-butylphenol. Add resorcinol, isobutylene, aluminum trichloride and concentrated sulfuric acid to the reaction kettle, stir and heat to 310~320°C to carry out alkylation reaction. After the reaction is completed, the reaction product is neutralized and distilled to obtain 3-methyl-6-tert-butylphenol.

2.3-Methyl-6-tert-butyl Phenol and sulfur dichloride react at a temperature of 45 to 50°C. After the reaction is completed, it is dissolved with petroleum ether and cooled to crystallize, and then filtered, washed, and dried to obtain the finished product.

Purpose

This product is a highly efficient and multi-functional sulfur-containing hindered phenolic antioxidant. Due to its excellent structure, this product has dual functions of primary and auxiliary antioxidants. It has a good synergistic effect when used with carbon black. Therefore, it is widely used in plastics, rubber, petroleum products, and rosin resin (antioxidation and color reduction). Especially for polyethylene wire and cable materials (such as communication cable sheath materials, insulation materials, chemical cross-linked polyethylene insulation materials, semi-conductive shielding materials, silane cross-linked polyethylene cable materials, etc.) and high-density polyethylene pipe materials, outdoor use Other black polyethylene materials, etc., have more unique effects. Therefore, it enjoys the reputation of “special antioxidant for polyethylene cable materials and pipe materials” abroad. When used for low-density polyethylene, the added amount is 0.05 parts; for high-density polyethylene, the added amount is 0.25 parts. This product does not pollute or discolor after being added. It can be mixed directly into rubber or made into a water dispersion for latex. In addition, it can also be used in ABS resin. A large amount of test data and practice have confirmed that this product has a good synergistic effect when used in conjunction with carbon black and ultraviolet absorbers such as benzophenone UV-531 and benzotriazole Tinuvin-327.
Used as a non-polluting anti-aging agent for natural rubber, styrene-butadiene rubber, butadiene rubber, nitrile rubber, chloroprene rubber, silicone rubber
agent, the reference dosage is 0.5 to 1 part (mass part). It can also be used as polyethylene antioxidant; when used for low-density polyethylene, the added dosage is 0.05 parts; when used for high-density polyethylene, the added dosage is 0.25 parts. It does not pollute, does not discolor, has low volatility, is highly effective in antioxidants, has excellent thermal stability and weather resistance, and can be directly mixed into rubber or made into a water dispersion for latex. Can also be used in ABS resin.

4,4′-Thiobis(6-tert-butyl-o-phenol)

Published by BDMAEE on 2024-05-17 | Permalink

4,4'-Thiobis(6-tert-butyl orthophenol) structural formula

Structural formula

Business number	02BC
Molecular formula	C22H30O2S
Molecular weight	358.54
label	None

Numbering system

CAS number:96-66-2

MDL number:MFCD00008823

EINECS number:202-522-6

RTECS number:GP3200000

BRN number:None

PubChem ID:None

Physical property data

1. Characteristics: Undetermined

2. Density (g/mL, 20℃): Undetermined

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

4. Melting point (ºC): 127

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

6. Boiling point (ºC , kPa): Not determined

7. Refractive index: Not determined

8. Flash point (ºC): 241

9. Specific rotation (º ): Undetermined

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

11. Vapor pressure (mmHg, 20.2ºC): Undetermined

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

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

14. Critical temperature (ºC): Undetermined Determined

15. Critical pressure (KPa): Undetermined

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

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

18. Explosion lower limit (%, V/V): Undetermined

19. Solubility: Undetermined

p>

Toxicological data

Acute toxicity: rat oral LD50: 6340mg/kg; mouse oral LD50: 3mg/kg; mammal oral LD50: 6340mg/kg;

Ecological data

None

Molecular structure data

1. Molar refractive index: 108.82

2. Molar volume (cm³/mol): 320.3

3. Isotonic specific volume (90.2K): 846.3

4. Surface tension (dyne/cm): 48.7

5. Polarizability (10-24cm3): 43.14

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 7.4

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 4

5. Number of tautomers: 5

6. Topological molecule polar surface area 65.8

7. Number of heavy atoms: 25

8. Surface charge: 0

9. Complexity: 396

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

None

Storage method

None

Synthesis method

None

Purpose

None

2,4,5-Trichlorophenol

Published by BDMAEE on 2024-05-11 | Permalink

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: 10μg/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

Published by BDMAEE on 2024-05-11 | Permalink

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]

3,4,6-Trichloro-2-nitrophenol

Published by BDMAEE on 2024-05-09 | Permalink

3,4,6-Trichloro-2-nitrophenol structural formula

Structural formula

Business number	01T1
Molecular formula	C6H2Cl3NO3
Molecular weight	242.44
label	2-nitro-3,4,6-trichlorophenol, 2-Nitro-3,4,6-trichlorophenol

Numbering system

CAS number:82-62-2

MDL number:None

EINECS number:None

RTECS number:None

BRN number:None

PubChem ID:None

Physical property data

1. Physical property data

1. Character: Uncertain.

2. Density (g/mL,25/4℃): Unsure

3. Relative vapor density (g/mL,AIR=1): Unsure

4. Melting point (ºC): Unsure

5. Boiling point (ºC,Normal pressure): Uncertain

6. Boiling point (ºC,5.2kPa): Unsure

7. Refractive index: Uncertain

8. Flash Point (ºC): Unsure

9. Specific optical rotation (º): Unsure

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

11. Vapor pressure (kPa,25ºC): Unsure

12. saturated vapor pressure (kPa,60ºC): Unsure

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

14. Critical temperature (ºC): Unsure

15. Critical pressure (KPa): Unsure

16. Oil and water (octanol/Log value of water) partition coefficient: Uncertain

17. Explosion limit (%,V/V): Unsure

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

19. Solubility: Uncertain.

Toxicological data

Acute toxicity:

Mouse veinLD50:56mg/kg

Ecological data

None yet

Molecular structure data

5. Molecular property data:

1. Molar refractive index:49.36

2. Molar volume (m³/mol）：135.5

3. isotonic specific volume (90.2K):385.3

4. Surface Tension (dyne/cm):65.3

5. Polarizability（10^-24cm³):19.56

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: 3

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 4

6. Topological molecule polar surface area 66

7. Number of heavy atoms: 13

8. Surface charge: 0

9. Complexity: 210

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

None yet

Storage method

None yet

Synthesis method

None yet

Purpose

None yet

2,4,6-Trichlorobenzoic acid

Published by BDMAEE on 2024-04-24 | Permalink

Structural formula

Business number	013N
Molecular formula	C7H3O2Cl3
Molecular weight	225.46
label	Trysben(TM), Cl3C6H2CO2H

Numbering system

CAS number:50-43-1

MDL number:MFCD00060699

EINECS number:None

RTECS number:DH8050000

BRN number:1874127

PubChem number:24861240

Physical property data

1. Character: white crystal

2. Density (g/mL, 25/4℃): Undetermined

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

4. Melting point (ºC): 160-164 °C (lit.)

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

p>

6. Boiling point (ºC, 5.2 kPa): Not determined

7. Refractive index: Not determined

8. Flash point (ºC): Not determined

p>

9. Specific optical rotation (º): Undetermined

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

11. Vapor pressure (kPa , 25 ºC): Undetermined

12. Saturated vapor pressure (kPa, 60 ºC): Undetermined

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

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

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

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

18. Explosion lower limit (%, V/V): Undetermined

19. Solubility: Undetermined

Toxicological data

1. Acute toxicity: mouse subcutaneous LD50: 1200mg/kg

Ecological data

None

Molecular structure data

1. Molar refractive index: 47.86

2. Molar volume (cm³/mol): 137.8

3. Isotonic specific volume (90.2K ): 377.0

4. Surface tension (dyne/cm): 56.0

5. Polarizability (10-24cm3): 18.97

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: 2

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: none

6. Topological molecule polar surface area 37.3

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 174

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

None

Storage method

This product should be sealed and stored in a dry place away from light.

Synthesis method

1-Alkylcarbonyl-2,4,6-trichlorobenzene is prepared by Fuckers acylation of 1,3,5-trichlorobenzene; the 1-alkylcarbonyl-2,4,6 -The oxidation reaction of trichlorobenzene produces 2,4,6-trichlorobenzoate; and the acidification reaction of the produced 2,4,6-trichlorobenzoate produces 2,4,6- Trichlorobenzoic acid.

Purpose

Used in the synthesis of medicines, insecticides, and fungicides

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2,3,4,5,6-pentafluorobenzyl alcohol

Published by BDMAEE on 2024-04-08 | Permalink

Structural formula

Business number	04U0
Molecular formula	C7H3F5O
Molecular weight	198
label	None yet

Numbering system

CAS number:440-60-8

MDL number:MFCD00004602

EINECS number:207-126-7

RTECS number:DP0695000

BRN number:2052669

PubChem number:24851790

Physical property data

一 , physical property data

Traits ：White solid

Density (g/mL,25/4℃): Not available

Relative Vapor density (g/mL, air=1)：Not available

Melting point (ºC): 37-38

Boiling point (ºC, normal pressure): 114-115

Boiling point (ºC, 5.2kPa): Not available

Refraction Rate: Not available

Flash Point (ºC): 87

Optical rotation (º): Not available

Spontaneous combustion Point or ignition temperature (ºC): Not available

Steam Pressure (kPa, 25ºC): Not available

saturated Vapor pressure (kPa, 60ºC): Not available

Burn Heat (KJ/mol):Not available

Critical Temperature (ºC): Not available

Critical Pressure (KPa): Not available

oil and water Log value of the (octanol/water) partition coefficient:Not available

Explosion Upper limit (%, V/V): Not available

Explosion Lower limit (%, V/V): Not available

Dissolve Properties: Not available

Toxicological data

Two , Toxicological data:

Acute Toxicity:Not available .

Ecological data

Three , Ecological data:

1 ,Other harmful effects: This substance may be harmful to the environment, and special treatment should be given to water bodies. Notice.

Molecular structure data

1、 Molar refractive index:32.67

2、 Molar volume（m³/mol)：124.2

3、 Isotonic specific volume (90.2K):296.4

4、 Surface tension（dyne/cm)：32.3

5、 Polarizability(10^-24cm³）：12.95

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 1.5

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 6

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: none

6. Topological molecule polar surface area 20.2

7. Number of heavy atoms: 13

8. Surface charge: 0

9. Complexity: 162

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

None yet

Storage method

None yet

Synthesis method

The preparation method is 2,3,4,5,6-pentafluorobenzoic acid on a Zn electrode in 5% H₂ The product is obtained by fluidized bed electrolysis in SO₄ solution.

Purpose

Intermediates for pharmaceuticals, pesticides, and liquid crystal materials.

Resource:allhdi.com

2,4,6-Tribromoanisole

Published by BDMAEE on 2024-04-08 | Permalink

Structural formula

Business number	069Z
Molecular formula	C7H5Br3O
Molecular weight	344.83
label	2,4,6-Tribromo-1-methoxybenzene, 2,4,6-Tribromo-1-methoxybenzene, Br3C6H2OCH3

Numbering system

CAS number:607-99-8

MDL number:MFCD00192510

EINECS number:None

RTECS number:None

BRN number:2210361

PubChem number:24864766

Physical property data

1. Physical property data

Boiling point: 297℃
Melting point: 87-89℃

Toxicological data

None yet

Ecological data

3. Ecological data:

1, other harmful effects: This substance may be harmful to the environment, and special attention should be paid to water bodies.

Molecular structure data

5. Molecular property data:

1, Molar refractive index:56.00

2, Molar volume (m³/mol):161.9

3, Isotonic specific volume (90.2K ):415.4

4, Surface tension (dyne/cm):43.2

5、 Polarizability (10^-24cm³): 22.2

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: 1

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: none

6. Topological molecule polar surface area 9.2

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 119

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

Properties and stability:

No decomposition products may occur under normal temperatures and pressures.

Storage method

Storage:

Seal the secret container and store it in a sealed main container in a cool place Dry position.

Synthesis method

None yet

Purpose

None yet

Resource:allhdi.com

4′,5-Dihydroxy-7-methoxyflavone

Published by BDMAEE on 2024-04-08 | Permalink

Structural formula

Business number	04TV
Molecular formula	C16H12O5
Molecular weight	284.26
label	4′,5-dihydroxy-7-methoxyflavone, genaigenin, 5,4′-dihydroxy-7-methoxyflavone, 5,4′-DIHYDROXY-7-METHOXYFLAVONE, 4′,5-DIHYDROXY-7-METHOXYFLAVONE, 7-METHOXYAPIGENIN, GENKWANIN, APIGENIN-7-METHYL ETHER, 7-Methylapigenin, 7-O-Methylapigenin, Apigenin 7-O-Methyl Ether

Numbering system

CAS number:437-64-9

MDL number:MFCD00017452

EINECS number:None

RTECS number:None

BRN number:292549

PubChem ID:None

Physical property data

一 , physical property data

Traits ：Not available

Density (g/mL,25/4℃): Not available

Relative Vapor density (g/mL, air=1)：Not available

Melting point (ºC): 290-292

Boiling point (ºC, normal pressure): Not available

Boiling point (ºC, 5.2kPa): Not available

Refraction Rate: Not available

Flash Point (ºC): Not available

Optical rotation (º): Not available

Spontaneous combustion Point or ignition temperature (ºC): Not available

Steam Pressure (kPa, 25ºC): Not available

saturated Vapor pressure (kPa, 60ºC): Not available

Burn Heat (KJ/mol):Not available

Critical Temperature (ºC): Not available

Critical Pressure (KPa): Not available

oil and water Log value of the (octanol/water) partition coefficient:Not available

Explosion Upper limit (%, V/V): Not available

Explosion Lower limit (%, V/V): Not available

Dissolve Properties: Not available

Toxicological data

Two , Toxicological data:

Acute Toxicity:Not available .

Ecological data

Three , Ecological data:

1 ,Other harmful effects: This substance may be harmful to the environment, and special treatment should be given to water bodies. Notice.

Molecular structure data

1、 Molar refractive index:76.10

2、 Molar volume（m³/mol)：200.6

3、 Isotonic specific volume (90.2K):574.6

4、 Surface tension（dyne/cm)：67.2

5、 Polarizability(10^-24cm³)：30.17

Compute chemical data

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

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 5

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: 24

6. Topological molecule polar surface area 76

7. Number of heavy atoms: 21

8. Surface charge: 0

9. Complexity: 424

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

None yet

Storage method

None yet

Synthesis method

None yet

Purpose

None yet

Resource:allhdi.com