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 (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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