5-(chloromethyl)thiophene-3-carbonitrile

• ChemBase ID: 801583
• Molecular Formular: C6H4ClNS
• Molecular Mass: 157.62066
• Monoisotopic Mass: 156.97529781
• SMILES: s1cc(cc1CCl)C#N
• Canonical SMILES: ClCc1scc(c1)C#N
• InChI: InChI=1S/C6H4ClNS/c7-2-6-1-5(3-8)4-9-6/h1,4H,2H2
• InChIKey: AESOJOZBEKZFFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)thiophene-3-carbonitrile
• IUPAC Traditional name: 5-(chloromethyl)thiophene-3-carbonitrile
• Synonyms: 5-(CHLOROMETHYL)THIOPHENE-3-CARBONITRILE

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3294654
• LogD (pH = 7.4): 2.3294654
• Log P: 2.3294654
• Molar Refractivity: 38.5364 cm^3
• Polarizability: 14.5352955 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%