2-(3-fluoro-5-methoxyphenyl)acetonitrile

• ChemBase ID: 71374
• Molecular Formular: C9H8FNO
• Molecular Mass: 165.1643232
• Monoisotopic Mass: 165.0589921
• SMILES: C(#N)Cc1cc(cc(c1)OC)F
• Canonical SMILES: N#CCc1cc(OC)cc(c1)F
• InChI: InChI=1S/C9H8FNO/c1-12-9-5-7(2-3-11)4-8(10)6-9/h4-6H,2H2,1H3
• InChIKey: VWYCYRCMXIAREJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluoro-5-methoxyphenyl)acetonitrile
• IUPAC Traditional name: 2-(3-fluoro-5-methoxyphenyl)acetonitrile
• Synonyms: 3-Fluoro-5-methoxyphenylacetonitrile; (3-Fluoro-5-methoxyphenyl)acetonitrile; 3-(Cyanomethyl)-5-fluoroanisole; 2-(3-Fluoro-5-methoxyphenyl)acetonitrile

Database IDs

• CAS Number: 914637-31-3
• MDL Number: MFCD08741379
• PubChem SID: 162036964
• PubChem CID: 26985457

CALCULATED PROPERTIES

• Acid pKa: 13.162505
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6539736
• LogD (pH = 7.4): 1.6539729
• Log P: 1.6539737
• Molar Refractivity: 43.0245 cm^3
• Polarizability: 16.057001 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful; IRRITANT

Product Information

• Purity: 98%