2-(benzyloxy)-6-fluorobenzonitrile

• ChemBase ID: 22422
• Molecular Formular: C14H10FNO
• Molecular Mass: 227.2337032
• Monoisotopic Mass: 227.07464217
• SMILES: C(#N)c1c(cccc1F)OCc1ccccc1
• Canonical SMILES: N#Cc1c(cccc1F)OCc1ccccc1
• InChI: InChI=1S/C14H10FNO/c15-13-7-4-8-14(12(13)9-16)17-10-11-5-2-1-3-6-11/h1-8H,10H2
• InChIKey: ITKHCBLEEGSDOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzyloxy)-6-fluorobenzonitrile
• IUPAC Traditional name: 2-(benzyloxy)-6-fluorobenzonitrile
• Synonyms: 2-Benzyloxy-6-fluorobenzonitrile

Database IDs

• CAS Number: 94088-45-6
• MDL Number: MFCD00068211
• PubChem SID: 160985729
• PubChem CID: 3023482

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5388458
• LogD (pH = 7.4): 3.5388458
• Log P: 3.5388458
• Molar Refractivity: 63.0718 cm^3
• Polarizability: 23.918718 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 98%