2-(2-fluoro-6-methoxyphenyl)acetonitrile

• ChemBase ID: 93502
• Molecular Formular: C9H8FNO
• Molecular Mass: 165.1643232
• Monoisotopic Mass: 165.0589921
• SMILES: O(c1cccc(c1CC#N)F)C
• Canonical SMILES: N#CCc1c(F)cccc1OC
• InChI: InChI=1S/C9H8FNO/c1-12-9-4-2-3-8(10)7(9)5-6-11/h2-4H,5H2,1H3
• InChIKey: IHTMDGUTWAQZBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-fluoro-6-methoxyphenyl)acetonitrile
• IUPAC Traditional name: 2-(2-fluoro-6-methoxyphenyl)acetonitrile
• Synonyms: 2-Fluoro-6-methoxyphenylacetonitrile; 2-Methoxy-6-fluorobenzyl cyanide; 2-(2-Fluoro-6-methoxyphenyl)acetonitrile

Database IDs

• CAS Number: 500912-18-5
• MDL Number: MFCD00671772; MFCD03848053
• PubChem SID: 162080187
• PubChem CID: 2779324

CALCULATED PROPERTIES

• Acid pKa: 11.870957
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6539735
• LogD (pH = 7.4): 1.6539589
• Log P: 1.6539737
• Molar Refractivity: 43.0245 cm^3
• Polarizability: 16.057076 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%