5-chloro-1-benzothiophene-3-carbonitrile

• ChemBase ID: 80449
• Molecular Formular: C9H4ClNS
• Molecular Mass: 193.65276
• Monoisotopic Mass: 192.97529781
• SMILES: s1cc(c2cc(ccc12)Cl)C#N
• Canonical SMILES: N#Cc1csc2c1cc(Cl)cc2
• InChI: InChI=1S/C9H4ClNS/c10-7-1-2-9-8(3-7)6(4-11)5-12-9/h1-3,5H
• InChIKey: SXWOPXJSURXXCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1-benzothiophene-3-carbonitrile
• IUPAC Traditional name: 5-chloro-1-benzothiophene-3-carbonitrile
• Synonyms: 5-Chloro-1-benzothiophene-3-carbonitrile

Database IDs

• CAS Number: 16296-79-0
• MDL Number: MFCD02682022
• PubChem SID: 162067569
• PubChem CID: 2776125

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3094115
• LogD (pH = 7.4): 3.3094115
• Log P: 3.3094115
• Molar Refractivity: 49.9245 cm^3
• Polarizability: 20.194674 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%