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82-61-1

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Basic Information
CAS No.: 82-61-1
Name: 5-chloro-4,7-dimethylbenzo[b]thiophen-3(2H)-one
Molecular Structure:
Molecular Structure of 82-61-1 (5-chloro-4,7-dimethylbenzo[b]thiophen-3(2H)-one)
Formula: C10H9ClOS
Molecular Weight: 212.6959
Synonyms: 5-Chloro-4,7-dimethyl-1-benzothiophen-3(2H)-one;
Density: 1.337 g/cm3
Boiling Point: 367 °C at 760 mmHg
Flash Point: 175.7 °C
PSA: 42.37000
LogP: 3.24520
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Specification

The CAS registry number of Benzo[b]thiophen-3(2H)-one,5-chloro-4,7-dimethyl- is 82-61-1. This chemical's molecular formula is C10H9ClOS and molecular weight is 212.6959. What's more, its systematic name is called 5-Chloro-4,7-dimethyl-1-benzothiophen-3(2H)-one.

Physical properties about Benzo[b]thiophen-3(2H)-one,5-chloro-4,7-dimethyl- are: (1)ACD/LogP: 4.01; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.01; (4)ACD/LogD (pH 7.4): 4.01; (5)ACD/BCF (pH 5.5): 657.96; (6)ACD/BCF (pH 7.4): 657.96; (7)ACD/KOC (pH 5.5): 3621.34; (8)ACD/KOC (pH 7.4): 3621.34; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 42.37 Å2; (13)Index of Refraction: 1.631; (14)Molar Refractivity: 56.65 cm3; (15)Molar Volume: 159 cm3; (16)Polarizability: 22.45×10-24 cm3; (17)Surface Tension: 50.4 dyne/cm; (18)Density: 1.337 g/cm3; (19)Flash Point: 175.7 °C; (20)Enthalpy of Vaporization: 61.34 kJ/mol; (21)Boiling Point: 367 °C at 760 mmHg; (22)Vapour Pressure: 1.41E-05 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Cc1c(Cl)cc(C)c2SCC(=O)c12
(2) InChI: InChI=1/C10H9ClOS/c1-5-3-7(11)6(2)9-8(12)4-13-10(5)9/h3H,4H2,1-2H3
(3) InChIKey: CHAGSWXQCQQQTL-UHFFFAOYAH