2-(4-fluorophenoxy)acetonitrile

• ChemBase ID: 42009
• Molecular Formular: C8H6FNO
• Molecular Mass: 151.1377432
• Monoisotopic Mass: 151.04334204
• SMILES: c1c(ccc(c1)OCC#N)F
• Canonical SMILES: N#CCOc1ccc(cc1)F
• InChI: InChI=1S/C8H6FNO/c9-7-1-3-8(4-2-7)11-6-5-10/h1-4H,6H2
• InChIKey: ODBGONFPCSVCCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenoxy)acetonitrile
• IUPAC Traditional name: 2-(4-fluorophenoxy)acetonitrile
• Synonyms: 2-(4-Fluorophenoxy)acetonitrile

Database IDs

• CAS Number: 24115-20-6
• MDL Number: MFCD03425802
• PubChem SID: 162046772
• PubChem CID: 2783058

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4942087
• LogD (pH = 7.4): 1.4942087
• Log P: 1.4942087
• Molar Refractivity: 37.8015 cm^3
• Polarizability: 14.234118 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151.1°C; Oil
• Hydrophobicity(logP): 1.329

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%