2-chloro-3-fluorobenzonitrile

• ChemBase ID: 11941
• Molecular Formular: C7H3ClFN
• Molecular Mass: 155.5568232
• Monoisotopic Mass: 154.993805
• SMILES: C(#N)c1c(c(ccc1)F)Cl
• Canonical SMILES: N#Cc1cccc(c1Cl)F
• InChI: InChI=1S/C7H3ClFN/c8-7-5(4-10)2-1-3-6(7)9/h1-3H
• InChIKey: ROXFZJBRIXTCPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-fluorobenzonitrile
• IUPAC Traditional name: 2-chloro-3-fluorobenzonitrile
• Synonyms: 2-Chloro-3-fluorobenzonitrile

Database IDs

• CAS Number: 874781-08-5
• MDL Number: MFCD03407966
• PubChem SID: 160975248
• PubChem CID: 3723586

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5760887
• LogD (pH = 7.4): 2.5760887
• Log P: 2.5760887
• Molar Refractivity: 36.8008 cm^3
• Polarizability: 13.803835 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 98%