2-(4-fluoro-2-methoxyphenyl)acetonitrile

• ChemBase ID: 179961
• Molecular Formular: C9H8FNO
• Molecular Mass: 165.1643232
• Monoisotopic Mass: 165.0589921
• SMILES: C(c1c(cc(cc1)F)OC)C#N
• Canonical SMILES: N#CCc1ccc(cc1OC)F
• InChI: InChI=1S/C9H8FNO/c1-12-9-6-8(10)3-2-7(9)4-5-11/h2-3,6H,4H2,1H3
• InChIKey: RUIXXRPYOJHKQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluoro-2-methoxyphenyl)acetonitrile
• IUPAC Traditional name: 2-(4-fluoro-2-methoxyphenyl)acetonitrile
• Synonyms: 2-Methoxy-4-fluorobenzyl cyanide

Database IDs

• CAS Number: 886498-56-2
• PubChem SID: 164235871
• PubChem CID: 17750772

CALCULATED PROPERTIES

• Acid pKa: 13.378106
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6539736
• LogD (pH = 7.4): 1.6539732
• Log P: 1.6539737
• Molar Refractivity: 43.0245 cm^3
• Polarizability: 16.05721 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true