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| CAS No.: | 2548-79-0 |
|---|---|
| Name: | 3-CHLORO-THIOBENZAMIDE |
| Article Data: | 19 |
| Molecular Structure: | |
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| Formula: | C7H6ClNS |
| Molecular Weight: | 171.65 |
| Synonyms: | Benzamide,m-chlorothio- (7CI,8CI);3-Chlorobenzenecarbothioamide;3-Chlorothiobenzamide;m-Chlorothiobenzamide; |
| Density: | 1.341 g/cm3 |
| Melting Point: | 110 °C |
| Boiling Point: | 289.5 °C at 760 mmHg |
| Flash Point: | 128.9 °C |
| Hazard Symbols: | Xi,Xn |
| Risk Codes: | 22-36-43 |
| Safety: | 26-36/37 |
| PSA: | 58.11000 |
| LogP: | 2.67450 |
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- Total:26 Page 1 of 1 1
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Specification
This chemical is called Benzenecarbothioamide, 3-chloro-, and its CAS registry number is 2548-79-0. With the molecular formula of C7H6ClNS, its molecular weight is 171.65.
Other characteristics of the Benzenecarbothioamide, 3-chloro- can be summarised as followings: (1)ACD/LogP: 2.29; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.29; (4)ACD/LogD (pH 7.4): 2.29; (5)ACD/BCF (pH 5.5): 32.17; (6)ACD/BCF (pH 7.4): 32.17; (7)ACD/KOC (pH 5.5): 417.45; (8)ACD/KOC (pH 7.4): 417.46; (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: 1.661; (14)Molar Refractivity: 47.33 cm3; (15)Molar Volume: 127.9 cm3; (16)Polarizability: 18.76×10-24cm3; (17)Surface Tension: 62 dyne/cm; (18)Density: 1.341 g/cm3; (19)Flash Point: 128.9 °C; (20)Enthalpy of Vaporization: 52.88 kJ/mol; (21)Boiling Point: 289.5 °C at 760 mmHg; (22)Vapour Pressure: 0.0022 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: S=C(c1cc(Cl)ccc1)N
2.InChI: InChI=1/C7H6ClNS/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H2,9,10)
3.InChIKey: OQEBJXXIPHYYEG-UHFFFAOYAD