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| CAS No.: | 17514-68-0 |
|---|---|
| Name: | 7-CHLORO-3-METHYL BENZO[B]THIOPHENE |
| Article Data: | 8 |
| Molecular Structure: | |
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| Formula: | C9H7ClS |
| Molecular Weight: | 182.674 |
| Synonyms: | 7-Chloro-3-methylbenzo[b]thiophene;7-chloro-3-methyl-1-benzothiophene;benzo[b]thiophene, 7-chloro-3-methyl-; |
| Density: | 1.293 g/cm3 |
| Boiling Point: | 280.5 °C at 760 mmHg |
| Flash Point: | 163.1 °C |
| PSA: | 28.24000 |
| LogP: | 3.86310 |
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Specification
The Benzo[b]thiophene,7-chloro-3-methyl-, with the CAS registry number 17514-68-0, has the systematic name of 7-chloro-3-methyl-1-benzothiophene. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C9H7ClS.
The characteristics of Benzo[b]thiophene,7-chloro-3-methyl- are as followings: (1)ACD/LogP: 5.44; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.44; (4)ACD/LogD (pH 7.4): 5.44; (5)ACD/BCF (pH 5.5): 7956.28; (6)ACD/BCF (pH 7.4): 7956.28; (7)ACD/KOC (pH 5.5): 21563.48; (8)ACD/KOC (pH 7.4): 21563.48; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 28.24 Å2; (13)Index of Refraction: 1.66; (14)Molar Refractivity: 52.19 cm3; (15)Molar Volume: 141.2 cm3; (16)Polarizability: 20.69×10-24cm3; (17)Surface Tension: 45.9 dyne/cm; (18)Density: 1.293 g/cm3; (19)Flash Point: 163.1 °C; (20)Enthalpy of Vaporization: 49.84 kJ/mol; (21)Boiling Point: 280.5 °C at 760 mmHg; (22)Vapour Pressure: 0.00641 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Clc2cccc1c2scc1C
(2)InChI: InChI=1/C9H7ClS/c1-6-5-11-9-7(6)3-2-4-8(9)10/h2-5H,1H3
(3)InChIKey: PIURQZBTTSWWOY-UHFFFAOYAZ