5-Chlorobenzotriazole 5-Chlorobenzotriazole

Structural formula

Business number	028F
Molecular formula	C6H4ClN3
Molecular weight	153.57
label	5-Chlorobenzotriazole, 5-Chlorobenzotriazole, 5-chloro-1H-Benzotriazole

• Numbering system
• Physical property data
• Toxicological data
• Ecological data
• Molecular structure data
• Computing chemical data
• More
  • Properties and Stability
  • Storage method
  • Synthesis method
  • Purpose

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 for 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.

ass=MsoNormal align=left>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.