2-(2-chloro-3-fluorophenyl)acetonitrile

• ChemBase ID: 247010
• Molecular Formular: C8H5ClFN
• Molecular Mass: 169.5834032
• Monoisotopic Mass: 169.00945507
• SMILES: N#CCc1c(c(F)ccc1)Cl
• Canonical SMILES: Fc1cccc(c1Cl)CC#N
• InChI: InChI=1S/C8H5ClFN/c9-8-6(4-5-11)2-1-3-7(8)10/h1-3H,4H2
• InChIKey: SNWZECDZPCGLBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-3-fluorophenyl)acetonitrile
• IUPAC Traditional name: 2-(2-chloro-3-fluorophenyl)acetonitrile
• Synonyms: 2-(2-chloro-3-fluorophenyl)acetonitrile

Database IDs

• MDL Number: MFCD09924044
• PubChem SID: 164302920
• PubChem CID: 55268274

CALCULATED PROPERTIES

• Acid pKa: 12.48136
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4156895
• LogD (pH = 7.4): 2.415686
• Log P: 2.4156895
• Molar Refractivity: 41.3661 cm^3
• Polarizability: 15.469687 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.42

Product Information

• Purity: 95%