2-(3,5-difluoro-4-methoxyphenyl)acetonitrile

• ChemBase ID: 98726
• Molecular Formular: C9H7F2NO
• Molecular Mass: 183.1547864
• Monoisotopic Mass: 183.04957029
• SMILES: O(c1c(cc(cc1F)CC#N)F)C
• Canonical SMILES: N#CCc1cc(F)c(c(c1)F)OC
• InChI: InChI=1S/C9H7F2NO/c1-13-9-7(10)4-6(2-3-12)5-8(9)11/h4-5H,2H2,1H3
• InChIKey: TYFFXUKQUGHEDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-difluoro-4-methoxyphenyl)acetonitrile
• IUPAC Traditional name: 2-(3,5-difluoro-4-methoxyphenyl)acetonitrile
• Synonyms: 3,5-Difluoro-4-methoxyphenylacetonitrile

Database IDs

• PubChem SID: 162105173
• PubChem CID: 17750667

CALCULATED PROPERTIES

• Acid pKa: 12.707538
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7966756
• LogD (pH = 7.4): 1.7966734
• Log P: 1.7966756
• Molar Refractivity: 43.2409 cm^3
• Polarizability: 15.845234 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic