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CAS No.: | 11095-43-5 |
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Name: | Benzothiophene |
Article Data: | 203 |
Molecular Structure: | |
Formula: | C8H6S |
Molecular Weight: | 134.1982 |
Synonyms: | 1-benzothiophene;2,3-Benzothiophene; |
EINECS: | 202-395-7 |
Density: | 1.187 g/cm3 |
Melting Point: | 28-32℃ |
Boiling Point: | 221 °C at 760 mmHg |
Flash Point: | 62 °C |
Solubility: | insoluble |
Hazard Symbols: | R22:; |
Risk Codes: | Xn:Harmful; "> Xn:Harmful; |
PSA: | 0.00000 |
LogP: | 0.00000 |
The Benzothiophene, with the CAS registry number 11095-43-5, has the systematic name of 1-benzothiophene. It is a kind of irritant chemical, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C8H6S. It occurs naturally as a constituent of petroleum-related deposits such as lignite tar. And it is always used primarily in industry and research.
The physical properties of Benzothiophene are as followings: (1)ACD/LogP: 4.38; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.38; (4)ACD/LogD (pH 7.4): 4.38; (5)ACD/BCF (pH 5.5): 1255.45; (6)ACD/BCF (pH 7.4): 1255.45; (7)ACD/KOC (pH 5.5): 5750.69; (8)ACD/KOC (pH 7.4): 5750.69; (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: 1.675; (14)Molar Refractivity: 42.47 cm3; (15)Molar Volume: 113 cm3; (16)Polarizability: 16.84×10-24cm3; (17)Surface Tension: 45.9 dyne/cm; (18)Density: 1.187 g/cm3; (19)Flash Point: 62 °C; (20)Enthalpy of Vaporization: 43.88 kJ/mol; (21)Boiling Point: 221 °C at 760 mmHg; (22)Vapour Pressure: 0.163 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: s2c1ccccc1cc2
(2)InChI: InChI=1/C8H6S/c1-2-4-8-7(3-1)5-6-9-8/h1-6H
(3)InChIKey: FCEHBMOGCRZNNI-UHFFFAOYAI