2-fluoro-6-(4-fluorophenoxy)benzonitrile

• ChemBase ID: 97018
• Molecular Formular: C13H7F2NO
• Molecular Mass: 231.1975864
• Monoisotopic Mass: 231.04957029
• SMILES: Fc1ccc(cc1)Oc1cccc(c1C#N)F
• Canonical SMILES: N#Cc1c(cccc1F)Oc1ccc(cc1)F
• InChI: InChI=1S/C13H7F2NO/c14-9-4-6-10(7-5-9)17-13-3-1-2-12(15)11(13)8-16/h1-7H
• InChIKey: NOPNZSQHYZPSSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-6-(4-fluorophenoxy)benzonitrile
• IUPAC Traditional name: 2-fluoro-6-(4-fluorophenoxy)benzonitrile
• Synonyms: 2-Cyano-3,4'-difluorodiphenyl ether; 2-Fluoro-6-(4-fluorophenoxy)benzonitrile 97%

Database IDs

• CAS Number: 175204-07-6
• MDL Number: MFCD00068202
• PubChem SID: 162083646
• PubChem CID: 2737320

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6150331
• LogD (pH = 7.4): 3.6150331
• Log P: 3.6150331
• Molar Refractivity: 58.4532 cm^3
• Polarizability: 21.854294 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73-74°C

Safety Information

• Storage Warning: Irritant