1-benzothiophene-2-carbonitrile

• ChemBase ID: 68059
• Molecular Formular: C9H5NS
• Molecular Mass: 159.2077
• Monoisotopic Mass: 159.01427017
• SMILES: c12c(cc(s1)C#N)cccc2
• Canonical SMILES: N#Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C9H5NS/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-5H
• InChIKey: RCYHXESNWFYTCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzothiophene-2-carbonitrile
• IUPAC Traditional name: 1-benzothiophene-2-carbonitrile
• Synonyms: Benzo[b]thiophene-2-carbonitrile; 2-Cyanobenzothiophene; Thianaphthene-2-carbonitrile; Benzo[b]thiophene-2-carbonitrile; 2-氰基苯并噻吩; 苯并[b]噻吩-2-甲腈; 苯并噻吩-2-甲腈

Database IDs

• CAS Number: 55219-11-9
• MDL Number: MFCD09751294
• PubChem SID: 162033791
• PubChem CID: 108686

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8378062
• LogD (pH = 7.4): 2.8378062
• Log P: 2.8378062
• Molar Refractivity: 44.9038 cm^3
• Polarizability: 18.366886 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 24-28 °C
• Boiling Point: 140 °C/0.5 mmHg
• Flash Point: >110 °C; >230 °F

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C9H5NS

DETAILS

Sigma Aldrich - 686727

Application
Useful starter in benzothiophene chemistry.1
Packaging
1 g in glass bottle