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CAS No.: | 17347-32-9 |
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Name: | 6-BROMO-BENZO[B]THIOPHENE |
Article Data: | 25 |
Molecular Structure: | |
Formula: | C8H5BrS |
Molecular Weight: | 213.098 |
Synonyms: | 6-Bromo-1-benzothiophene;6-Bromobenzothiophene; |
EINECS: | 605-681-3 |
Density: | 1.649 g/cm3 |
Melting Point: | 56.0 to 60.0 °C |
Boiling Point: | 284.713 °C at 760 mmHg |
Flash Point: | 125.99 °C |
Hazard Symbols: | Xn |
Risk Codes: | 22-36 |
Safety: | 26 |
PSA: | 28.24000 |
LogP: | 3.66380 |
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This chemical has the IUPAC name 6-bromo-1-benzothiophene. With the CAS registry number 17347-32-9, it is also called Benzo[b]thiophene,6-bromo-. Its molecular formula is C8H5BrS and its molecular weight is 213.09.
The properties of the 6-Bromobenzo[b]thiophene are: (1)ACD/LogP: 3.89; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4; (4)ACD/LogD (pH 7.4): 4; (5)ACD/BCF (pH 5.5): 528; (6)ACD/BCF (pH 7.4): 528; (7)ACD/KOC (pH 5.5): 3094; (8)ACD/KOC (pH 7.4): 3094; (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: 50.17 cm3; (15)Molar Volume: 129.214 cm3; (16)Polarizability: 19.889×10-24cm3; (17)Surface Tension: 50.681 dyne/cm; (18)Enthalpy of Vaporization: 50.269 kJ/mol; (19)Vapour Pressure: 0.005 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: c1cc(cc2c1ccs2)Br
(2)InChI: InChI=1/C8H5BrS/c9-7-2-1-6-3-4-10-8(6)5-7/h1-5H
(3)InChIKey: OQIMJOXSDVGEBU-UHFFFAOYAM