Structural formula
Business number | 02KH |
---|---|
Molecular formula | C6H2Cl3NO |
Molecular weight | 210.45 |
label |
2,6-Dichloro-4-(chloroimine)-2,5-cyclohexadien-1-one, 2,6-Dichlorobenzoquinone-4-chloroimide, N,2,6-Trichloro-p-benzoquinoneimide, Gibb’s reagent |
Numbering system
CAS number:101-38-2
MDL number:MFCD00001611
EINECS number:202-937-2
RTECS number:GU5470000
BRN number:2364249
PubChem number:24894032
Physical property data
1. Properties: yellow needle-like crystals
2. Density (g/mL, 20℃): Undetermined
3. Relative vapor density (g/mL, air =1): Undetermined
4. Melting point (ºC): 63-67
5. Boiling point (ºC, normal pressure): Undetermined
6 . Boiling point (ºC, KPa): Not determined
7. Refractive index: Undetermined
8. Flash point (ºC): Not determined
9. Specific rotation (º): Not determined
10. Autoignition point or ignition temperature (ºC): Not determined
11. Vapor pressure (mmHg, 25ºC): Not determined
12. Saturated vapor pressure (kPa, 25ºC): 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: Soluble in ether and chloroform.
Toxicological data
Acute toxicity: Rat oral LD: >500mg/kg; Mouse peritoneal cavity LD25: 20mg/kg; Mouse intravenous injection LD50: 56mg/kg;
Ecological data
None yet
Molecular structure data
1. Molar refractive index: 45.35
2. Molar volume (cm3/mol): 130.4
3. Isotonic specific volume (90.2K ): 343.1
4. Surface tension (dyne/cm): 47.9
5. Dielectric constant:
6. Dipole moment (10-24cm3):
7. Polarizability: 17.97
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): 2.9
2. Number of hydrogen bond donors: 0
3. Number of hydrogen bond acceptors: 2
4. Number of rotatable chemical bonds: 0
5. Number of tautomers: None
6. Topological molecule polar surface area 29.4
7. Number of heavy atoms: 11
8. Surface charge: 0
9. Complexity: 266
10. Number of isotope atoms: 0
11. Number of determined atomic stereocenters: 0
12. Number of uncertain atomic stereocenters: 0
13. Determine the number of stereocenters of chemical bonds: 0
14. Uncertain number of stereocenters of chemical bonds: 0
15. Number of covalent bond units: 1
Properties and stability
None yet
Storage method
None yet
Synthesis method
Prepared by oxidizing 2,6-dichloro-p-aminophenol with hypochlorous acid.
Purpose
Used to identify phenol, para-substituted phenol and para-substituted alkoxyphenol.