2-(4-fluoro-3-methoxyphenyl)acetonitrile

• ChemBase ID: 22343
• Molecular Formular: C9H8FNO
• Molecular Mass: 165.1643232
• Monoisotopic Mass: 165.0589921
• SMILES: C(#N)Cc1cc(c(cc1)F)OC
• Canonical SMILES: N#CCc1ccc(c(c1)OC)F
• InChI: InChI=1S/C9H8FNO/c1-12-9-6-7(4-5-11)2-3-8(9)10/h2-3,6H,4H2,1H3
• InChIKey: IWBUXMKSIMCUIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluoro-3-methoxyphenyl)acetonitrile
• IUPAC Traditional name: 2-(4-fluoro-3-methoxyphenyl)acetonitrile
• Synonyms: 4-Fluoro-3-methoxyphenylacetonitrile; 3-Methoxy-4-fluorobenzyl cyanide

Database IDs

• CAS Number: 850565-37-6
• MDL Number: MFCD09038465
• PubChem SID: 160985650
• PubChem CID: 17989296

CALCULATED PROPERTIES

• Acid pKa: 13.650791
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6539737
• LogD (pH = 7.4): 1.6539733
• Log P: 1.6539737
• Molar Refractivity: 43.0245 cm^3
• Polarizability: 16.057352 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%