1-benzothiophene-7-carbonitrile

• ChemBase ID: 75985
• Molecular Formular: C9H5NS
• Molecular Mass: 159.2077
• Monoisotopic Mass: 159.01427017
• SMILES: s1c2c(cccc2C#N)cc1
• Canonical SMILES: N#Cc1cccc2c1scc2
• InChI: InChI=1S/C9H5NS/c10-6-8-3-1-2-7-4-5-11-9(7)8/h1-5H
• InChIKey: DRNFPCFRKOZEPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzothiophene-7-carbonitrile
• IUPAC Traditional name: 1-benzothiophene-7-carbonitrile
• Synonyms: 7-Cyano-1-benzothiophene; Benzo[b]thiophene-7-carbonitrile 97%

Database IDs

• CAS Number: 22780-71-8
• MDL Number: MFCD08706245
• PubChem SID: 162040903
• PubChem CID: 17750036

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: 18.35434 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67.5-72.5°C

Safety Information

• Storage Warning: Harmful