2-(6-chloro-2-fluoro-3-methylphenyl)acetonitrile

• ChemBase ID: 7132
• Molecular Formular: C9H7ClFN
• Molecular Mass: 183.6099832
• Monoisotopic Mass: 183.02510513
• SMILES: c1cc(c(c(c1Cl)CC#N)F)C
• Canonical SMILES: N#CCc1c(Cl)ccc(c1F)C
• InChI: InChI=1S/C9H7ClFN/c1-6-2-3-8(10)7(4-5-12)9(6)11/h2-3H,4H2,1H3
• InChIKey: CLBCEUZXYYSRHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-chloro-2-fluoro-3-methylphenyl)acetonitrile
• IUPAC Traditional name: 2-(6-chloro-2-fluoro-3-methylphenyl)acetonitrile
• Synonyms: 6-Chloro-2-fluoro-3-methylphenylacetonitrile

Database IDs

• CAS Number: 261762-95-2
• MDL Number: MFCD01631374
• PubChem SID: 160970439
• PubChem CID: 2773692

CALCULATED PROPERTIES

• Acid pKa: 11.586522
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9291105
• LogD (pH = 7.4): 2.9290826
• Log P: 2.929111
• Molar Refractivity: 46.4073 cm^3
• Polarizability: 17.196564 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: TOXIC; Toxic
• TSCA Listed: false