2-(4-fluorophenyl)-2-methoxyacetonitrile

• ChemBase ID: 285208
• Molecular Formular: C9H8FNO
• Molecular Mass: 165.1643232
• Monoisotopic Mass: 165.0589921
• SMILES: N#CC(c1ccc(cc1)F)OC
• Canonical SMILES: COC(c1ccc(cc1)F)C#N
• InChI: InChI=1S/C9H8FNO/c1-12-9(6-11)7-2-4-8(10)5-3-7/h2-5,9H,1H3
• InChIKey: AXZDZULCUNJNHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)-2-methoxyacetonitrile
• IUPAC Traditional name: 2-(4-fluorophenyl)-2-methoxyacetonitrile
• Synonyms: 2-(4-fluorophenyl)-2-methoxyacetonitrile

Database IDs

• MDL Number: MFCD20731218
• PubChem SID: 180670739
• PubChem CID: 56828113

CALCULATED PROPERTIES

• Acid pKa: 14.897166
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7396129
• LogD (pH = 7.4): 1.7396129
• Log P: 1.7396129
• Molar Refractivity: 42.6507 cm^3
• Polarizability: 16.068789 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.366

Product Information

• Purity: 95%