2-(2-chloro-5-fluorophenyl)acetonitrile

• ChemBase ID: 13792
• Molecular Formular: C8H5ClFN
• Molecular Mass: 169.5834032
• Monoisotopic Mass: 169.00945507
• SMILES: C(#N)Cc1c(ccc(c1)F)Cl
• Canonical SMILES: Fc1cc(CC#N)c(cc1)Cl
• InChI: InChI=1S/C8H5ClFN/c9-8-2-1-7(10)5-6(8)3-4-11/h1-2,5H,3H2
• InChIKey: WBXORBHLIYATBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-5-fluorophenyl)acetonitrile
• IUPAC Traditional name: 2-(2-chloro-5-fluorophenyl)acetonitrile
• Synonyms: 2-Chloro-5-fluorobenzyl cyanide; 2-Chloro-5-fluorophenylacetonitrile

Database IDs

• CAS Number: 395675-23-7
• MDL Number: MFCD06246270
• PubChem SID: 160977099
• PubChem CID: 3850347

CALCULATED PROPERTIES

• Acid pKa: 12.348116
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4156895
• LogD (pH = 7.4): 2.4156847
• Log P: 2.4156895
• Molar Refractivity: 41.3661 cm^3
• Polarizability: 15.440594 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58-59°C

Safety Information

• Storage Warning: IRRITANT, IRRITANT-HARMFUL
• TSCA Listed: false

Product Information

• Purity: 97%; 99%