4-(chlorodifluoromethyl)benzonitrile

• ChemBase ID: 97196
• Molecular Formular: C8H4ClF2N
• Molecular Mass: 187.5738664
• Monoisotopic Mass: 187.00003325
• SMILES: N#Cc1ccc(cc1)C(Cl)(F)F
• Canonical SMILES: N#Cc1ccc(cc1)C(Cl)(F)F
• InChI: InChI=1S/C8H4ClF2N/c9-8(10,11)7-3-1-6(5-12)2-4-7/h1-4H
• InChIKey: HMHWTRCQAAXYJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chlorodifluoromethyl)benzonitrile
• IUPAC Traditional name: 4-(chlorodifluoromethyl)benzonitrile
• Synonyms: 4-(Chlorodifluoromethyl)benzonitrile 98%

Database IDs

• CAS Number: 51012-21-6
• MDL Number: MFCD04972712
• PubChem SID: 162083808
• PubChem CID: 11745369

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.913877
• LogD (pH = 7.4): 2.913877
• Log P: 2.913877
• Molar Refractivity: 42.5881 cm^3
• Polarizability: 15.420816 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant