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2,3-Dichlorobenzoic acid

4月 24th, 2024 News

2,3-Dichlorobenzoic acid structural formula

Structural formula

Business number 013P
Molecular formula C7H4Cl2O2
Molecular weight 191.01
label

Cl2C6H3CO2H

Numbering system

CAS number:50-45-3

MDL number:MFCD00002413

EINECS number:200-039-5

RTECS number:DG6475000

BRN number:1946217

PubChem number:24853491

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): 168.3 °C (lit.)

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

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

7. Refractive index: Not determined

8. Flash point (ºC): Not determined

9. Specific 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. 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: Slightly soluble in water

Toxicological data

1. Acute toxicity: mouse subcutaneous LD50: 900mg/kg

Ecological data

None

Molecular structure data

1. Molar refractive index: 42.97

2. Molar volume (cm3/mol): 125.8

3. Isotonic specific volume (90.2K ): 341.1

4. Surface tension (dyne/cm): 53.9

5. Polarizability (10-24cm3): 17.03

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 2.7

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:

6. Topological molecular polar surface area (TPSA): 37.3

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 161

10. Number of isotope atoms: 0

11. The number of determined atomic stereocenters: 0

12. The number of uncertain atomic stereocenters: 0

13.??The number of definite chemical bond stereocenters: 0

14. The number of uncertain chemical bond stereocenters: 0

15. The 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

Use 2,3-dichloroaniline through diazotization and Malvais reaction to obtain 2,3-dichlorobenzaldehyde, and then oxidize it with potassium permanganate to obtain 2,3-dichlorobenzoic acid. Total yield 45%

Purpose

2,3-Dichlorobenzoic acid is an important intermediate in the synthesis of the specific anti-epileptic drug lamotrigine and other drugs for the treatment of central nervous disorders

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2,4,6-Trichlorobenzoic acid

4月 24th, 2024 News

2,4,6-Trichlorobenzoic acid structural formula

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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xanthine

4月 24th, 2024 News

xanthine structural formula

Structural formula

Business number 01FV
Molecular formula C5H4N4O2
Molecular weight 152.11
label

3,7-dihydro-1H-purine-2,6-dione,

yellow urine ring,

xanthine,

2,6-purine dioxide,

Haishengtin,

yellow flower color essence,

2,6-Dihydroxypurine,

2,6-Dioxopurine,

2,6-Dioxo-1,2,3,6-tetrahydropurine

Numbering system

CAS number:69-89-6

MDL number:MFCD00078453

EINECS number:200-718-6

RTECS number:ZD7700000

BRN number:8733

PubChem number:24902122

Physical property data

1. Characteristics: White scaly or flaky crystals. 2. Density (g/mL, 25/4?): Uncertain

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

4. Melting point (ºC): 300

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

6. Boiling point (ºC, 5.2kPa): Uncertain

7. Refractive index : Uncertain

8. Flash point (ºC): Uncertain

9. Specific rotation (º): Uncertain

10. Autoignition point or Ignition temperature (ºC): Uncertain

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

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

p>

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

14. Critical temperature (ºC): Uncertain

15. Critical pressure (KPa): Uncertain Determine

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

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

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

19. Solubility: This product is soluble in sodium hydroxide solution, ammonia and acidic solution, slightly soluble in water and ethanol , insoluble in organic solvents

Toxicological data

Acute toxicity: mouse oral LD: >3333 mg/kg; mouse intraperitoneal LD50: 500 mg/kg; tumorigenicity: rat subcutaneous injection of TDLo: 3600 mg/kg/18W-I; mouse implantation TDLo: 80 mg/kg; mutagenicity: changes in mouse lymphocytes in mammalian body wall cells test system: 262 umol/L;

Ecological data

None

Molecular structure data

1. Molar refractive index: 33.29

2. Molar volume (cm3/mol): 92.8

3.   Isotonic specific volume (90.2K): 276.2

4. Surface tension (dyne/cm): 78.2

5. Polarizability (10-24cm3): 13.20

Compute chemical data

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

2. Number of hydrogen bond donors: 3

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 26

6. Topological molecule polar surface area 86.9

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 217

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 kept sealed, cool and dry.

Synthesis method

It is obtained by reacting 4-amino-5-formamidocarbazide and formamide at 180-185?.

Purpose

It is used in biochemical research and organic synthesis, and is an intermediate of the drug theobromine.

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