3-methyl-1-benzothiophene

• ChemBase ID: 10006
• Molecular Formular: C9H8S
• Molecular Mass: 148.22482
• Monoisotopic Mass: 148.03467126
• SMILES: c1(C)c2c(sc1)cccc2
• Canonical SMILES: Cc1csc2c1cccc2
• InChI: InChI=1S/C9H8S/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6H,1H3
• InChIKey: SEBRPHZZSLCDRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-benzothiophene
• IUPAC Traditional name: 3-methyl-1-benzothiophene
• Synonyms: 3-Methylbenzothiophene; 3-Methylbenzo[b]thiophene; 3-Methylthianaphthene; 3-Methylbenzo[b]thiophene; 3-Methylbenzo[b]thiophene 98%; 3-甲基苯并噻吩; 3-甲基苯并[b]噻吩

Database IDs

• CAS Number: 1455-18-1
• EC Number: 215-934-6
• MDL Number: MFCD00040243
• Beilstein Number: 111282
• PubChem SID: 24882951; 160973313
• PubChem CID: 73817

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: 18.313225 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -40°C
• Boiling Point: 72-74 °C/2 mmHg(lit.); 72-74°C/2mm; 72-74°C/2mm
• Flash Point: 104 °C; 104°C(219°F); 219.2 °F
• Density: 1.106 g/mL at 25 °C(lit.); 1.13
• Refractive Index: 1.6240; n20/D 1.6240(lit.)

Safety Information

• Storage Warning: Harmful
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 96%; 98%
• Empirical Formula (Hill Notation): C9H8S

DETAILS

Sigma Aldrich - 638587

Packaging
1, 5 g in glass bottle