5-methyl-1-benzothiophene

• ChemBase ID: 83201
• Molecular Formular: C9H8S
• Molecular Mass: 148.22482
• Monoisotopic Mass: 148.03467126
• SMILES: s1c2c(cc(cc2)C)cc1
• Canonical SMILES: Cc1ccc2c(c1)ccs2
• InChI: InChI=1S/C9H8S/c1-7-2-3-9-8(6-7)4-5-10-9/h2-6H,1H3
• InChIKey: DOHZWDWNQFZIKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1-benzothiophene
• IUPAC Traditional name: benzo[B]thiophene, 5-methyl-
• Synonyms: 5-Methyl-1-benzothiophene; 5-Methylbenzo[b]thiophene; 5-Methylthianaphthene; 5-Methylbenzo[b]thiophene; 5-甲基苯[b]噻酚

Database IDs

• CAS Number: 14315-14-1
• EC Number: 238-256-2
• MDL Number: MFCD00052509
• Beilstein Number: 109866
• PubChem SID: 162070320
• PubChem CID: 84346

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.362692
• LogD (pH = 7.4): 3.362692
• Log P: 3.362692
• Molar Refractivity: 44.4393 cm^3
• Polarizability: 18.318628 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 32-36°C; 33-37°C
• Boiling Point: 71-73°C/0.6mm; 71-73°C/0.6mm
• Density: 1.11

Safety Information

• Storage Warning: Harmful
• European Hazard Symbols: X
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A

Product Information

• Purity: 97%; 98%