4-chloro-3,5-difluorobenzonitrile

• ChemBase ID: 69245
• Molecular Formular: C7H2ClF2N
• Molecular Mass: 173.5472864
• Monoisotopic Mass: 172.98438319
• SMILES: C(#N)c1cc(c(c(c1)F)Cl)F
• Canonical SMILES: N#Cc1cc(F)c(c(c1)F)Cl
• InChI: InChI=1S/C7H2ClF2N/c8-7-5(9)1-4(3-11)2-6(7)10/h1-2H
• InChIKey: FLWUCEPAGLEAML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3,5-difluorobenzonitrile
• IUPAC Traditional name: 4-chloro-3,5-difluorobenzonitrile
• Synonyms: 4-Chloro-3,5-difluorobenzonitrile

Database IDs

• CAS Number: 144797-57-9
• MDL Number: MFCD18415564
• PubChem SID: 162034973
• PubChem CID: 19612372

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: 13.645334 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%