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Name |
Benzonitrile,2-chloro-6-mercapto- |
EINECS | N/A |
CAS No. | 72371-52-9 | Density | 1.35 g/cm3 |
PSA | 62.59000 | LogP | 2.50038 |
Solubility | N/A | Melting Point |
N/A |
Formula | C7H4ClNS | Boiling Point | 310.2 °C at 760 mmHg |
Molecular Weight | 169.634 | Flash Point | 141.4 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
2-Chloro-6-mercaptobenzonitrile;3-Chloro-2-cyanothiophenol;2-chloro-6-sulfanylbenzonitrile; |
Article Data | 5 |
The Benzonitrile,2-chloro-6-mercapto-, with the CAS registry number 72371-52-9, has the systematic name of 2-chloro-6-sulfanylbenzonitrile. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C7H4ClNS.
The characteristics of Benzonitrile,2-chloro-6-mercapto- are as followings: (1)ACD/LogP: 2.70; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.71; (4)ACD/LogD (pH 7.4): 0.03; (5)ACD/BCF (pH 5.5): 6.8; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 71.69; (8)ACD/KOC (pH 7.4): 1.49; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 62.59 Å2; (13)Index of Refraction: 1.619; (14)Molar Refractivity: 43.99 cm3; (15)Molar Volume: 125.2 cm3; (16)Polarizability: 17.44×10-24cm3; (17)Surface Tension: 55 dyne/cm; (18)Density: 1.35 g/cm3; (19)Flash Point: 141.4 °C; (20)Enthalpy of Vaporization: 55.11 kJ/mol; (21)Boiling Point: 310.2 °C at 760 mmHg; (22)Vapour Pressure: 0.000608 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: N#Cc1c(S)cccc1Cl
(2)InChI: InChI=1/C7H4ClNS/c8-6-2-1-3-7(10)5(6)4-9/h1-3,10H
(3)InChIKey: LEVUFKZOZYIXFZ-UHFFFAOYAJ