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 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.
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