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CAS No.: | 1196-09-4 |
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Name: | 5-Bromo-3-methyl-benzo[b]thiophene |
Article Data: | 14 |
Molecular Structure: | |
Formula: | C9H7BrS |
Molecular Weight: | 227.125 |
Synonyms: | 5-Bromo-3-methyl-1-benzothiophene;Benzo[b]thiophene, 5-bromo-3-methyl- |
Density: | 1.561 g/cm3 |
Melting Point: | 40-41℃ |
Boiling Point: | 302.321 °C at 760 mmHg |
Flash Point: | 136.639 °C |
PSA: | 28.24000 |
LogP: | 3.97220 |
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The 5-Bromo-3-methyl-benzo[b]thiophene, with the CAS registry number of 1196-09-4, is also known as Benzo[b]thiophene, 5-bromo-3-methyl-. This chemical's molecular formula is C9H7BrS and molecular weight is 227.1209. What's more, its IUPAC name is 5-Bromo-3-methyl-1-benzothiophene.
Physical properties about 5-Bromo-3-methyl-benzo[b]thiophene are: (1)ACD/LogP: 4.04; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 0; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 0; (6)Polar Surface Area: 28.24 Å2; (7)Index of Refraction: 1.68; (8)Molar Refractivity: 54.995 cm3; (9)Molar Volume: 145.489 cm3; (10)Surface Tension: 47.729 dyne/cm; (11)Density: 1.561 g/cm3; (12)Flash Point: 136.639 °C; (13)Enthalpy of Vaporization: 52.084 kJ/mol; (14)Boiling Point: 302.321 °C at 760 mmHg; (15)Vapour Pressure: 0.002 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: Brc1cc2c(cc1)scc2C
(2) InChI: InChI=1/C9H7BrS/c1-6-5-11-9-3-2-7(10)4-8(6)9/h2-5H,1H3
(3) InChIKey: YSYLNZAFOPVZLP-UHFFFAOYAQ