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Basic Information
CAS No.: 17514-70-4
Name: 7-BROMO-3-METHYL-BENZO[B]THIOPHENE
Molecular Structure:
Molecular Structure of 17514-70-4 (7-BROMO-3-METHYL-BENZO[B]THIOPHENE)
Formula: C9H7BrS
Molecular Weight: 227.125
Synonyms: 7-Bromo-3-methyl-benzo[b]thiophene;
Density: 1.561 g/cm3
Boiling Point: 302.3 °C at 760 mmHg
Flash Point: 136.6 °C
PSA: 28.24000
LogP: 3.97220
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Specification

The Benzo[b]thiophene,7-bromo-3-methyl-, with the CAS registry number 17514-70-4, is also known as 7-Bromo-3-methyl-benzo[b]thiophene. This chemical's molecular formula is C9H7BrS and molecular weight is 227.1209. What's more, its systematic name is called 7-Bromo-3-methyl-1-benzothiophene.

Physical properties about this chemical are: (1)ACD/LogP: 5.61; (2)#of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.61; (4)ACD/LogD (pH 7.4): 5.61; (5)ACD/BCF (pH 5.5): 10838.33; (6)ACD/BCF (pH 7.4): 10838.33; (7)ACD/KOC (pH 5.5): 26903.87; (8)ACD/KOC (pH 7.4): 26903.87; (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: 1.68; (14)Molar Refractivity: 54.99 cm3; (15)Molar Volume: 145.4 cm3; (16)Polarizability: 21.8×10-24 cm3; (17)Surface Tension: 47.7 dyne/cm; (18)Density: 1.561 g/cm3; (19)Flash Point: 136.6 °C; (20)Enthalpy of Vaporization: 52.08 kJ/mol; (21)Boiling Point: 302.3 °C at 760 mmHg; (22)Vapour Pressure: 0.00179 mmHg at 25 °C.

Uses of Benzo[b]thiophene,7-bromo-3-methyl-: it is used to produce other chemicals. For example, it is used to produce 3-Methyl-7-(ethylglyoxyl)benzothiophene.

Benzo[b]thiophene,7-bromo-3-methyl- is used to produce 3-Methyl-7-(ethylglyoxyl)benzothiophene

The reaction needs reagents N,N,N'N'-Tetramethylethylenediamine, n-Butyllithium and solvents Tetrahydrofuran, Pentane, Diethyl ether. The yield is 41 %.

You can still convert the following datas into molecular structure:
(1) SMILES: Brc2cccc1c2scc1C
(2) InChI: InChI=1/C9H7BrS/c1-6-5-11-9-7(6)3-2-4-8(9)10/h2-5H,1H3
(3) InChIKey: ZECXKOZLYDEAIE-UHFFFAOYAW