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| CAS No.: | 1423-61-6 |
|---|---|
| Name: | 7-BROMO-BENZO[B]THIOPHENE |
| Article Data: | 15 |
| Molecular Structure: | |
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| Formula: | C8H5BrS |
| Molecular Weight: | 213.098 |
| Synonyms: | 7-Bromobenzo[b]thiophene;7-Bromobenzothiophene; |
| Density: | 1.649 g/cm3 |
| Boiling Point: | 284.713 °C at 760 mmHg |
| Flash Point: | 125.99 °C |
| Safety: | 24/25 |
| PSA: | 28.24000 |
| LogP: | 3.66380 |
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Specification
The 7-Bromobenzo[b]thiophene, with CAS registry number 1423-61-6, has the systematic name of 7-bromo-1-benzothiophene. And its IUPAC name is the same one. Besides this, it is also called benzo[b]thiophene, 7-bromo-. And the chemical formula of this chemical is C8H5BrS.
Physical properties of 7-Bromobenzo[b]thiophene: (1)ACD/LogP: 3.96; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 5; (4)ACD/LogD (pH 7.4): 5; (5)ACD/BCF (pH 5.5): 4845; (6)ACD/BCF (pH 7.4): 4845; (7)ACD/KOC (pH 5.5): 15119; (8)ACD/KOC (pH 7.4): 15119; (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: Brc1cccc2ccsc12
(2)InChI: InChI=1/C8H5BrS/c9-7-3-1-2-6-4-5-10-8(6)7/h1-5H
(3)InChIKey: NOICDPBEDNMHQK-UHFFFAOYAE
(4)Std. InChI: InChI=1S/C8H5BrS/c9-7-3-1-2-6-4-5-10-8(6)7/h1-5H
(5)Std. InChIKey: NOICDPBEDNMHQK-UHFFFAOYSA-N