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CAS No.: | 3335-22-6 |
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Name: | Benzenecarbothioyl chloride |
Article Data: | 6 |
Molecular Structure: | |
Formula: | C7H5ClS |
Molecular Weight: | 156.636 |
Synonyms: | Thiobenzoyl chloride;Benzoyl chloride, thio- (6CI,7CI,8CI); |
Density: | 1.266 g/cm3 |
Boiling Point: | 218.95 °C at 760 mmHg |
Flash Point: | 86.219 °C |
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This product is an organic compound with the formula C7H5ClS. The systematic name of this chemical is Benzenecarbothioyl chloride. With the CAS registry number 3335-22-6, it is also named as Thiobenzoyl chloride. In addition, the molecular weight is 156.63.
Physical properties of Benzenecarbothioyl chloride are: (1)ACD/LogP: 2.33; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 81; (6)ACD/BCF (pH 7.4): 81; (7)ACD/KOC (pH 5.5): 807; (8)ACD/KOC (pH 7.4): 807; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 32.09 Å2; (13)Index of Refraction: 1.625; (14)Molar Refractivity: 43.757 cm3; (15)Molar Volume: 123.71 cm3; (16)Polarizability: 17.347×10-24cm3; (17)Surface Tension: 52.244 dyne/cm; (18)Density: 1.266 g/cm3; (19)Flash Point: 86.219 °C; (20)Enthalpy of Vaporization: 43.681 kJ/mol; (21)Boiling Point: 218.95 °C at 760 mmHg; (22)Vapour Pressure: 0.181 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: ClC(=S)c1ccccc1
(2)Std. InChI: InChI=1S/C7H5ClS/c8-7(9)6-4-2-1-3-5-6/h1-5H
(3)Std. InChIKey: MNUYNGXMQRGJSJ-UHFFFAOYSA-N