1-benzothiophene-3-carbonitrile

• ChemBase ID: 141080
• Molecular Formular: C9H5NS
• Molecular Mass: 159.2077
• Monoisotopic Mass: 159.01427017
• SMILES: c1ccc2c(c1)c(cs2)C#N
• Canonical SMILES: N#Cc1csc2c1cccc2
• InChI: InChI=1S/C9H5NS/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6H
• InChIKey: WBXHAYDGMCONLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzothiophene-3-carbonitrile
• IUPAC Traditional name: 1-benzothiophene-3-carbonitrile
• Synonyms: 3-Cyanobenzo[b]thiophene; Benzo[b]thiophene-3-carbonitrile; 3-氰基苯并噻吩; 苯并[b]噻吩-3-甲腈

Database IDs

• CAS Number: 24434-84-2
• MDL Number: MFCD08276872
• PubChem SID: 24884193; 162235315
• PubChem CID: 11435093

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7053668
• LogD (pH = 7.4): 2.7053668
• Log P: 2.7053668
• Molar Refractivity: 45.1197 cm^3
• Polarizability: 18.358786 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71-75 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 665975

Packaging
1 g in glass bottle