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

• ChemBase ID: 7475
• Molecular Formular: C8H5ClFN
• Molecular Mass: 169.5834032
• Monoisotopic Mass: 169.00945507
• SMILES: c1(cc(c(cc1)F)Cl)CC#N
• Canonical SMILES: N#CCc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C8H5ClFN/c9-7-5-6(3-4-11)1-2-8(7)10/h1-2,5H,3H2
• InChIKey: GAUHFGRZXPVMQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 658-98-0
• MDL Number: MFCD01631553
• PubChem SID: 160970782
• PubChem CID: 2773725

CALCULATED PROPERTIES

• Acid pKa: 13.478241
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4156895
• LogD (pH = 7.4): 2.4156892
• Log P: 2.4156895
• Molar Refractivity: 41.3661 cm^3
• Polarizability: 15.466434 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

Product Information

• Purity: 97%