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2,4-Dichlorobenzylamine

4月 29th, 2024 News

2,4-dichlorobenzylamine structural formula

Structural formula

Business number 028H
Molecular formula C7H7Cl2N
Molecular weight 176.04
label

2,4-Dichlorobenzylamine,

2,4-Dichlorobenzylamine,

2,4-Dichlorobenzenemethanamine,

2,4-Dichlorobenzylamine

Numbering system

CAS number:95-00-1

MDL number:MFCD00008109

EINECS number:202-382-6

RTECS number:None

BRN number:775667

PubChem number:24893974

Physical property data

1. Properties: colorless to yellow transparent liquid.

2. Density (g/mL, 20?): 1.3

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

4. Melting point (ºC): Undetermined

5. Boiling point (ºC, normal pressure): 258-260

6. Boiling point (ºC, 0.67KPa): 83-84

7. Refractive index: 1.5765-1.5785

8. Flash point (ºC): >110

9. Specific rotation (º): Undetermined

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

11. Vapor pressure (mmHg, ºC): Undetermined

12. Saturation 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) partition coefficient: Undetermined

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

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

19. Solubility: Undetermined

Toxicological data

None

Ecological data

Slightly harmful to water.

Molecular structure data

1. Molar refractive index: 44.49

2. Molar volume (cm3/mol): 133.3

3. Isotonic specific volume (90.2K ): 344.8

4. Surface tension (dyne/cm): 44.7

5. Polarizability (10-24cm3): 17.63

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: 1

5. Number of tautomers: none

6. Topological molecule polar surface area 26

7. Number of heavy atoms: 10

8. Surface charge: 0

9. Complexity: 108

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

Avoid contact with air, carbon dioxide, oxides, and acids.

Storage method

Store sealed in a cool, dry place. Make sure the workspace has good ventilation. Keep sealed. Keep away from fire sources and store away from oxidants and acidic substances.

Synthesis method

None

Purpose

Organic reagents, pharmaceutical intermediates

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2,4-Dichlorobenzyl chloride

4月 28th, 2024 News

2,4-dichlorobenzyl chloride structural formula

Structural formula

Business number 028G
Molecular formula C7H5Cl3
Molecular weight 195
label

2,4-Dichloro-1-(chloromethyl)benzene,

2,4-Dichlorobenzyl chloride,

?,2,4-trichlorotoluene

Numbering system

CAS number:94-99-5

MDL number:MFCD00000895

EINECS number:202-381-0

RTECS number:None

BRN number:387220

PubChem number:24861834

Physical property data

1. Properties: colorless liquid.

2. Density (g/mL, 20?): 1.407

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

4. Melting point (ºC): -2.6

5. Boiling point (ºC, normal pressure): 248

6. Boiling point (ºC, 0.533KPa): 77.5-78

p>

7. Refractive index: Undetermined

8. Flash point (ºC): >110

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: Undetermined

Toxicological data

1. Acute toxicity: Rat oral LD50: 1415mg/kg

Ecological data

Slightly harmful to water.

Molecular structure data

1. Molar refractive index: 45.80

2. Molar volume (cm3/mol): 141.0

3. Isotonic specific volume (90.2K ): 354.2

4. Surface tension (dyne/cm): 39.8

5. Polarizability (10-24cm3): 18.15

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: 1

5. Number of tautomers: none

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 10

8. Surface charge: 0

9. Complexity: 105

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

Avoid contact with strong oxidants and alkalis.

Storage method

Stored sealed in a cool, dry place. Make sure the workspace has good ventilation. Keep away from fire sources and store away from oxidants and strong alkali.

Synthesis method

None

Purpose

Intermediates of miconazole.

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5-chlorobenzotriazole

4月 28th, 2024 News

5-chlorobenzotriazole structural formula

Structural formula

Business number 028F
Molecular formula C6H4ClN3
Molecular weight 153.57
label

5-Chlorobenzotriazole,

5-Chlorobenzotriazole,

5-chloro-1H-Benzotriazole

Numbering system

CAS number:94-97-3

MDL number:MFCD00005700

EINECS number:202-378-4

RTECS number:None

BRN number:None

PubChem number:24892498

Physical property data

1. Characteristics: Light yellow powder or granules


2. Density (g/mL,20?): Undetermined


3. Relative vapor density (g/mL,air =1): Not determined


4. Melting point (ºC): 157- 159


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


6. Boiling point (ºC,mmHg): Undetermined


7. Refractive index: Undetermined


8. Flashpoint (ºC): Undetermined


9. Specific optical 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. Oil and water (octanol/Log value of the partition coefficient (water): undetermined


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


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


19. Solubility:Soluble in hot water.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 39.60


2. Molar volume (m3/mol):100.2


3. Isotonic specific volume (90.2K):294.8


4. Surface Tension (dyne/cm): 74.7


5. Polarizability(10-24cm3): 15.70

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 1.7

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 3

6. Topological molecule polar surface area 41.6

7. Number of heavy atoms: 10

8. Surface charge: 0

9. Complexity: 130

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

It is made from 4-chloro-2-nitroaniline by reducing iron powder in acidic medium. 1,2-phenylenediamine, the latter is diazotized and cyclized to obtain 5-chlorobenzotriazole. The yield is 78%.

Purpose

Used in organic synthesis and used as electroplating additives.

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