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

• ChemBase ID: 7174
• Molecular Formular: C8H5ClFN
• Molecular Mass: 169.5834032
• Monoisotopic Mass: 169.00945507
• SMILES: c1(c(c(ccc1)Cl)F)CC#N
• Canonical SMILES: Fc1c(CC#N)cccc1Cl
• InChI: InChI=1S/C8H5ClFN/c9-7-3-1-2-6(4-5-11)8(7)10/h1-3H,4H2
• InChIKey: LJHVKGPLTKDUFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 261762-98-5
• MDL Number: MFCD01631552
• PubChem SID: 160970481
• PubChem CID: 2773724

CALCULATED PROPERTIES

• Acid pKa: 11.970133
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4156895
• LogD (pH = 7.4): 2.415678
• Log P: 2.4156895
• Molar Refractivity: 41.3661 cm^3
• Polarizability: 15.46625 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

Safety Information

• Storage Warning: TOXIC; Toxic
• TSCA Listed: false

Product Information

• Purity: 95%; 98%