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| CAS No.: | 84863-83-2 |
|---|---|
| Name: | 2,3-DICHLORO-THIOBENZAMIDE |
| Molecular Structure: | |
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| Formula: | C7H5Cl2NS |
| Molecular Weight: | 206.095 |
| Synonyms: | 2,3-dichlorobenzenecarbothioamide;amino(2,3-dichlorophenyl)methane-1-thione; |
| Density: | 1.473 g/cm3 |
| Melting Point: | 123-126°C |
| Boiling Point: | 327.7 °C at 760 mmHg |
| Flash Point: | 152 °C |
| Hazard Symbols: | Xn |
| Risk Codes: | 22-36/37/38-36 |
| Safety: | 22-26-36/37/39 |
| Transport Information: | UN2811 |
| PSA: | 58.11000 |
| LogP: | 3.32790 |
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Specification
The Benzenecarbothioamide, 2,3-dichloro-, with the CAS registry number 84863-83-2, has the systematic name of 2,3-dichlorobenzenecarbothioamide. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C7H5Cl2NS.
The characteristics of Benzenecarbothioamide, 2,3-dichloro- are as followings: (1)ACD/LogP: 2.33; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.33; (4)ACD/LogD (pH 7.4): 2.33; (5)ACD/BCF (pH 5.5): 34.98; (6)ACD/BCF (pH 7.4): 34.98; (7)ACD/KOC (pH 5.5): 443.27; (8)ACD/KOC (pH 7.4): 443.27; (9)#H bond acceptors: 1; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 35.33 Å2; (13)Index of Refraction: 1.669; (14)Molar Refractivity: 52.23 cm3; (15)Molar Volume: 139.9 cm3; (16)Polarizability: 20.7×10-24cm3; (17)Surface Tension: 63.4 dyne/cm; (18)Density: 1.473 g/cm3; (19)Flash Point: 152 °C; (20)Enthalpy of Vaporization: 57 kJ/mol; (21)Boiling Point: 327.7 °C at 760 mmHg; (22)Vapour Pressure: 0.000199 mmHg at 25°C.
Uses of Benzenecarbothioamide, 2,3-dichloro-: It can react with 4-chloro-3-oxo-butyric acid ethyl ester to produce [2-(2,3-dichloro-phenyl)-thiazol-4-yl]-acetic acid ethyl ester. This reaction will need reagent ethanol. The reaction time is 4 hours with heating, and the yield is about 75%.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Clc1c(C(=S)N)cccc1Cl
(2)InChI: InChI=1/C7H5Cl2NS/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3H,(H2,10,11)
(3)InChIKey: PRRMJTDPKZBCCQ-UHFFFAOYAO