1-benzothiophene

• ChemBase ID: 61419
• Molecular Formular: C8H6S
• Molecular Mass: 134.19824
• Monoisotopic Mass: 134.01902119
• SMILES: c12c(ccs1)cccc2
• Canonical SMILES: c1ccc2c(c1)scc2
• InChI: InChI=1S/C8H6S/c1-2-4-8-7(3-1)5-6-9-8/h1-6H
• InChIKey: FCEHBMOGCRZNNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzothiophene
• IUPAC Traditional name: benzothiophene
• Synonyms: Thianaphthene; 1-Benzothiophene; Thianaphthene; Benzo[b]thiophene 97%; Benzo[b]thiophene; Benzothiophene; Thionaphthene; Thianaphthene; Benzo(b)thiophene; 1-Benzothiophene; Benzothiofuran; Benzothiophene; 1-Benzothiophene; Benzo[b]thiophene; 噻茚; 苯并[b]噻吩; 苯并噻吩; 硫茚; 硫茚; 苯并噻吩; 苯并[b]噻吩

Database IDs

• CAS Number: 95-15-8; 11095-43-5
• EC Number: 202-395-7
• MDL Number: MFCD00005864
• Beilstein Number: 80580
• Merck Index: 149303
• PubChem SID: 24861944; 24900068; 162027160; 24847823
• PubChem CID: 7221
• CHEBI ID: 35858
• CHEMBL: 87112
• Chemspider ID: 6951
• Wikipedia Title: Benzothiophene

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.8492706
• LogD (pH = 7.4): 2.8492706
• Log P: 2.8492706
• Molar Refractivity: 39.3981 cm^3
• Polarizability: 16.556112 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: White solid
• Melting Point: 28-32°C; 28-32°C; 28-33°C; 30-33 °C; 30-33 °C(lit.); 32 - 33°C; 32°C
• Boiling Point: 221°C; 221-222 °C(lit.); 221-222°C; 221-222°C
• Flash Point: 110 °C; 230 °F; 91°C; 91°C(195°F)
• Density: 1.149; 1.149 g/mL at 25 °C(lit.); 1.15 g/cm^3
• Hydrophobicity(logP): 3.172

Safety Information

• Storage Warning: Harmful/Stench/Keep Cold; IRRITANT
• RTECS: 202-395-7
• European Hazard Symbols: Nature polluting (N); X; Harmful (Xn)
• UN Number: UN3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: III
• Risk Statements: 22-51/53; R22
• Safety Statements: 22-24/25-61; 36-61; S22 S24/25
• TSCA Listed: false; 是
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H313-H401-H411; H302-H411
• GHS Precautionary statements: P273; P280F-P273
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: ≥95.0% (GC); 95%; 97%; 98%; 98+%
• Grade: purum
• Empirical Formula (Hill Notation): C8H6S

DETAILS

Sigma Aldrich - T27405

Packaging
25, 100 g in glass bottle

Sigma Aldrich - 357790

Packaging
5, 25, 100 g in glass bottle

Sigma Aldrich - 12808

Other Notes
Chemistry of 1-benzothiophenes1; Selective derivatization and desulfurization to alkylbenzenes2