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

• ChemBase ID: 7175
• Molecular Formular: C8H5ClFN
• Molecular Mass: 169.5834032
• Monoisotopic Mass: 169.00945507
• SMILES: c1(c(ccc(c1)Cl)F)CC#N
• Canonical SMILES: Fc1ccc(cc1CC#N)Cl
• InChI: InChI=1S/C8H5ClFN/c9-7-1-2-8(10)6(5-7)3-4-11/h1-2,5H,3H2
• InChIKey: QGPGNOMDUNQMJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 75279-54-8
• MDL Number: MFCD01631438
• PubChem SID: 160970482
• PubChem CID: 2773726

CALCULATED PROPERTIES

• Acid pKa: 11.80862
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4156895
• LogD (pH = 7.4): 2.4156725
• Log P: 2.4156895
• Molar Refractivity: 41.3661 cm^3
• Polarizability: 15.43681 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT-HARMFUL; Toxic
• TSCA Listed: false

Product Information

• Purity: 97%