4-(2-fluorophenoxymethyl)benzonitrile

• ChemBase ID: 265198
• Molecular Formular: C14H10FNO
• Molecular Mass: 227.2337032
• Monoisotopic Mass: 227.07464217
• SMILES: N#Cc1ccc(COc2c(F)cccc2)cc1
• Canonical SMILES: N#Cc1ccc(cc1)COc1ccccc1F
• InChI: InChI=1S/C14H10FNO/c15-13-3-1-2-4-14(13)17-10-12-7-5-11(9-16)6-8-12/h1-8H,10H2
• InChIKey: BBLAHBYIHXPYHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-fluorophenoxymethyl)benzonitrile
• IUPAC Traditional name: 4-(2-fluorophenoxymethyl)benzonitrile
• Synonyms: 4-(2-fluorophenoxymethyl)benzonitrile

Database IDs

• MDL Number: MFCD09933637
• PubChem SID: 164321108
• PubChem CID: 24695086

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: 23.91483 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68 - 70°C
• Hydrophobicity(logP): 3.345

Product Information

• Purity: 95%