2-methyl-1-benzothiophene

• ChemBase ID: 118807
• Molecular Formular: C9H8S
• Molecular Mass: 148.22482
• Monoisotopic Mass: 148.03467126
• SMILES: s1c(cc2c1cccc2)C
• Canonical SMILES: Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C9H8S/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6H,1H3
• InChIKey: BLZKSRBAQDZAIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-benzothiophene
• IUPAC Traditional name: 2-methylbenzo[b]thiophene
• Synonyms: 2-methyl-1-benzothiophene; 2-Methylbenzo[b]thiophene; 2-Methylthianaphthene; 2-Methylthianaphthene; 2-Methylbenzo[b]thiophene; 2-甲基苯并[b]噻吩; 2-甲基苯并噻吩; 2-甲基苯丙[b]噻吩

Database IDs

• CAS Number: 1195-14-8
• EC Number: 214-792-2
• MDL Number: MFCD00216250
• PubChem SID: 162098693; 24870412
• PubChem CID: 70952

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.4951315
• LogD (pH = 7.4): 3.4951315
• Log P: 3.4951315
• Molar Refractivity: 44.4544 cm^3
• Polarizability: 18.315151 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47-52 °C(lit.); 51-52°C
• Flash Point: >113 °C; >235.4 °F
• Partition Coefficient: 2.984

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C9H8S

DETAILS

Sigma Aldrich - 467456

Packaging
1, 5 g in glass bottle