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

• ChemBase ID: 69210
• Molecular Formular: C9H8FNO
• Molecular Mass: 165.1643232
• Monoisotopic Mass: 165.0589921
• SMILES: C(c1c(ccc(c1)OC)F)C#N
• Canonical SMILES: N#CCc1cc(OC)ccc1F
• InChI: InChI=1S/C9H8FNO/c1-12-8-2-3-9(10)7(6-8)4-5-11/h2-3,6H,4H2,1H3
• InChIKey: QSPYWCDXOCAMGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-fluoro-5-methoxyphenyl)acetonitrile
• IUPAC Traditional name: 2-(2-fluoro-5-methoxyphenyl)acetonitrile
• Synonyms: 5-Methoxy-2-fluorobenzyl cyanide; 5-Methoxy-2-fluorobenzylcyanide

Database IDs

• CAS Number: 672931-28-1
• MDL Number: MFCD09038466
• PubChem SID: 162034939
• PubChem CID: 23074300

CALCULATED PROPERTIES

• Acid pKa: 12.056956
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6539736
• LogD (pH = 7.4): 1.653964
• Log P: 1.6539737
• Molar Refractivity: 43.0245 cm^3
• Polarizability: 16.056711 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: 95+%