4-chlorothiophene-2-carbonitrile

• ChemBase ID: 289640
• Molecular Formular: C5H2ClNS
• Molecular Mass: 143.59408
• Monoisotopic Mass: 142.95964775
• SMILES: Clc1csc(c1)C#N
• Canonical SMILES: Clc1cc(sc1)C#N
• InChI: InChI=1S/C5H2ClNS/c6-4-1-5(2-7)8-3-4/h1,3H
• InChIKey: ZYSQCHVJVZREAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chlorothiophene-2-carbonitrile
• IUPAC Traditional name: 4-chlorothiophene-2-carbonitrile
• Synonyms: 4-Chlorothiophene-2-carbonitrile

Database IDs

• CAS Number: 910553-55-8
• PubChem SID: 180675171
• PubChem CID: 23058053

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.346268
• LogD (pH = 7.4): 2.346268
• Log P: 2.346268
• Molar Refractivity: 33.4743 cm^3
• Polarizability: 12.782611 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%