3-chloro-2,4-difluorobenzonitrile

• ChemBase ID: 94250
• Molecular Formular: C7H2ClF2N
• Molecular Mass: 173.5472864
• Monoisotopic Mass: 172.98438319
• SMILES: N#Cc1c(c(c(cc1)F)Cl)F
• Canonical SMILES: N#Cc1ccc(c(c1F)Cl)F
• InChI: InChI=1S/C7H2ClF2N/c8-6-5(9)2-1-4(3-11)7(6)10/h1-2H
• InChIKey: GPMCRPWQJBLUIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2,4-difluorobenzonitrile
• IUPAC Traditional name: 3-chloro-2,4-difluorobenzonitrile
• Synonyms: 3-Chloro-2,4-difluorobenzonitrile

Database IDs

• CAS Number: 887267-38-1
• MDL Number: MFCD06658267
• PubChem SID: 162080905
• PubChem CID: 19373912

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7187905
• LogD (pH = 7.4): 2.7187905
• Log P: 2.7187905
• Molar Refractivity: 37.0172 cm^3
• Polarizability: 13.64713 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%