4-[(2-fluorophenyl)methoxy]benzonitrile

• ChemBase ID: 40121
• Molecular Formular: C14H10FNO
• Molecular Mass: 227.2337032
• Monoisotopic Mass: 227.07464217
• SMILES: c1(c(F)cccc1)COc1ccc(cc1)C#N
• Canonical SMILES: N#Cc1ccc(cc1)OCc1ccccc1F
• InChI: InChI=1S/C14H10FNO/c15-14-4-2-1-3-12(14)10-17-13-7-5-11(9-16)6-8-13/h1-8H,10H2
• InChIKey: RNXALKZCAFDYQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-fluorophenyl)methoxy]benzonitrile
• IUPAC Traditional name: 4-[(2-fluorophenyl)methoxy]benzonitrile
• Synonyms: 4-(2-Fluorobenzyloxy)benzonitrile; 4-[(2-Fluorobenzyl)oxy]benzenecarbonitrile

Database IDs

• MDL Number: MFCD02681655
• PubChem SID: 162044884
• PubChem CID: 2782981

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: 23.913828 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 81 °C; 80-81°C

Safety Information

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

Product Information

• Purity: >95%