2-(5-chlorothiophen-2-yl)acetonitrile

• ChemBase ID: 269978
• Molecular Formular: C6H4ClNS
• Molecular Mass: 157.62066
• Monoisotopic Mass: 156.97529781
• SMILES: s1c(ccc1CC#N)Cl
• Canonical SMILES: Clc1ccc(s1)CC#N
• InChI: InChI=1S/C6H4ClNS/c7-6-2-1-5(9-6)3-4-8/h1-2H,3H2
• InChIKey: PJYSKWNXENCVHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-chlorothiophen-2-yl)acetonitrile
• IUPAC Traditional name: 2-(5-chlorothiophen-2-yl)acetonitrile
• Synonyms: 2-(5-chlorothiophen-2-yl)acetonitrile

Database IDs

• MDL Number: MFCD09817278
• PubChem SID: 164325888
• PubChem CID: 12527294

CALCULATED PROPERTIES

• Acid pKa: 12.088831
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3518648
• LogD (pH = 7.4): 2.351856
• Log P: 2.351865
• Molar Refractivity: 37.1995 cm^3
• Polarizability: 14.486321 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.965

Product Information

• Purity: 95%