2-METHYLBENZO[B]THIOPHENE

The Benzo[b]thiophene, 2-methyl-, with the CAS registry number of 1195-14-8, is also known as 2-Methylbenzo[b]thiophene. Its EINECS registry number is 214-792-2. This chemical's molecular formula is C₉H₈S and molecular weight is 148.22. What's more, its IUPAC name is 2-Methyl-1-benzothiophene. In addition, it must be stored in airtight containers and placed in a dry, cool place. Meanwhile, it should be avoided contact with oxidant. Besides, you should ensure the work place is well-ventilated. Besides, this chemical is harmful if swallowed.

Physical properties about Benzo[b]thiophene, 2-methyl- are: (1)ACD/LogP: 4.84; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.84; (4)ACD/LogD (pH 7.4): 4.84; (5)ACD/BCF (pH 5.5): 2808.4; (6)ACD/BCF (pH 7.4): 2808.4; (7)ACD/KOC (pH 5.5): 10232.97; (8)ACD/KOC (pH 7.4): 10232.97; (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: 1.652; (14)Molar Refractivity: 47.3 cm³; (15)Molar Volume: 129.3 cm³; (16)Surface Tension: 43.4 dyne/cm; (17)Density: 1.146 g/cm³; (18)Flash Point: 72.4 °C; (19)Enthalpy of Vaporization: 46.05 kJ/mol; (20)Boiling Point: 243 °C at 760 mmHg; (21)Vapour Pressure: 0.0514 mmHg at 25 °C.

Preparation: this chemical is prepared by 2-Methyl-1-phenyl-1-benzothiophenium triflate. The reaction needs reagent Pyridine and solvent CH₂Cl₂. The yield is about 66 %.

Uses: it is used to produce other chemicals. For example, it is used to produce (2-Methyl-benzo[b]thiophen-3-yl)-phenyl ketone by heating. The reaction needs reagent SnCl₄ and solvent Benzene. The reaction time is 2 hours. The yield is about 61 %.

You can still convert the following datas into molecular structure:
(1) SMILES: s2c1ccccc1cc2C
(2) InChI: InChI=1/C9H8S/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6H,1H3
(3) InChIKey: BLZKSRBAQDZAIX-UHFFFAOYAP