5-(chloromethyl)thiophene-2-carbonitrile

• ChemBase ID: 801585
• Molecular Formular: C6H4ClNS
• Molecular Mass: 157.62066
• Monoisotopic Mass: 156.97529781
• SMILES: s1c(ccc1CCl)C#N
• Canonical SMILES: ClCc1ccc(s1)C#N
• InChI: InChI=1S/C6H4ClNS/c7-3-5-1-2-6(4-8)9-5/h1-2H,3H2
• InChIKey: BLQFBMALAUWUSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)thiophene-2-carbonitrile
• IUPAC Traditional name: 5-(chloromethyl)thiophene-2-carbonitrile
• Synonyms: 5-(CHLOROMETHYL)THIOPHENE-2-CARBONITRILE

Database IDs

• CAS Number: 1260667-25-1

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.461905
• LogD (pH = 7.4): 2.461905
• Log P: 2.461905
• Molar Refractivity: 38.3205 cm^3
• Polarizability: 14.544126 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%