2-(5-fluoro-2-methylphenyl)acetonitrile

• ChemBase ID: 7230
• Molecular Formular: C9H8FN
• Molecular Mass: 149.1649232
• Monoisotopic Mass: 149.06407748
• SMILES: c1(ccc(c(c1)CC#N)C)F
• Canonical SMILES: Cc1ccc(cc1CC#N)F
• InChI: InChI=1S/C9H8FN/c1-7-2-3-9(10)6-8(7)4-5-11/h2-3,6H,4H2,1H3
• InChIKey: COYCHCYSJJZVQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-fluoro-2-methylphenyl)acetonitrile
• IUPAC Traditional name: 2-(5-fluoro-2-methylphenyl)acetonitrile
• Synonyms: 5-Fluoro-2-methylbenzyl cyanide; 5-Fluoro-2-methylphenylacetonitrile

Database IDs

• CAS Number: 80141-97-5
• MDL Number: MFCD01631529
• PubChem SID: 160970537
• PubChem CID: 2774625

CALCULATED PROPERTIES

• Acid pKa: 13.551189
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3250663
• LogD (pH = 7.4): 2.325066
• Log P: 2.3250663
• Molar Refractivity: 41.6025 cm^3
• Polarizability: 15.272061 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%