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Benzo[b]thiophene,2-bromo-

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Name

Benzo[b]thiophene,2-bromo-

EINECS
CAS No. 5394-13-8 Density 1.649 g/cm3
Solubility Melting Point
Formula C8H5BrS Boiling Point 284.7 °C at 760 mmHg
Molecular Weight 213.0943 Flash Point 126 °C
Transport Information Appearance
Safety Risk Codes
Molecular Structure Molecular Structure of 5394-13-8 (Benzo[b]thiophene,2-bromo-) Hazard Symbols
Synonyms

2-Bromobenzo[b]thiophene;

 

Specification

The Benzo[b]thiophene,2-bromo-, with the CAS registry number 5394-13-8, is also known as 2-Bromobenzo[b]thiophene. This chemical's molecular formula is C8H5BrS and molecular weight is 213.0943. What's more, both its IUPAC name and systematic name are the same which is called 2-Bromo-1-benzothiophene.

Physical properties about Benzo[b]thiophene,2-bromo- are: (1)ACD/LogP: 5.15; (2)#of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.15; (4)ACD/LogD (pH 7.4): 5.15; (5)ACD/BCF (pH 5.5): 4845.1; (6)ACD/BCF (pH 7.4): 4845.1; (7)ACD/KOC (pH 5.5): 15119.35; (8)ACD/KOC (pH 7.4): 15119.35; (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: 1.704; (14)Molar Refractivity: 50.16 cm3; (15)Molar Volume: 129.2 cm3; (16)Surface Tension: 50.6 dyne/cm; (17)Density: 1.649 g/cm3; (18)Flash Point: 126 °C; (19)Enthalpy of Vaporization: 50.27 kJ/mol; (20)Boiling Point: 284.7 °C at 760 mmHg; (21)Vapour Pressure: 0.00503 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Brc2sc1ccccc1c2
(2) InChI: InChI=1/C8H5BrS/c9-8-5-6-3-1-2-4-7(6)10-8/h1-5H
(3) InChIKey: WIFMYMXKTAVDSQ-UHFFFAOYAQ

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