2-(4-chloro-3-fluorophenyl)acetonitrile

• ChemBase ID: 94437
• Molecular Formular: C8H5ClFN
• Molecular Mass: 169.5834032
• Monoisotopic Mass: 169.00945507
• SMILES: Fc1c(ccc(c1)CC#N)Cl
• Canonical SMILES: N#CCc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C8H5ClFN/c9-7-2-1-6(3-4-11)5-8(7)10/h1-2,5H,3H2
• InChIKey: IDBYHCGSWMSFLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-3-fluorophenyl)acetonitrile
• IUPAC Traditional name: 2-(4-chloro-3-fluorophenyl)acetonitrile
• Synonyms: 3-Fluoro-4-chlorobenzyl cyanide; 4-Chloro-3-fluorophenylacetonitrile

Database IDs

• CAS Number: 251570-03-3
• MDL Number: MFCD04115860
• PubChem SID: 162081091
• PubChem CID: 3804414

CALCULATED PROPERTIES

• Acid pKa: 13.298306
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4156895
• LogD (pH = 7.4): 2.415689
• Log P: 2.4156895
• Molar Refractivity: 41.3661 cm^3
• Polarizability: 15.465908 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic

Product Information

• Purity: 95+%