2-fluoro-4-phenylbenzonitrile

• ChemBase ID: 39907
• Molecular Formular: C13H8FN
• Molecular Mass: 197.2077232
• Monoisotopic Mass: 197.06407748
• SMILES: c1(c(cc(cc1)c1ccccc1)F)C#N
• Canonical SMILES: N#Cc1ccc(cc1F)c1ccccc1
• InChI: InChI=1S/C13H8FN/c14-13-8-11(6-7-12(13)9-15)10-4-2-1-3-5-10/h1-8H
• InChIKey: GORYKZHNAWEFBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-4-phenylbenzonitrile
• IUPAC Traditional name: 2-fluoro-4-phenylbenzonitrile
• Synonyms: 3-Fluoro[1,1'-biphenyl]-4-carbonitrile; 4-Cyano-3-fluorobiphenyl; 2-Fluoro-4-phenylbenzonitrile; 3-Fluoro-[1,1'-biphenyl]-4-carbonitrile 95%

Database IDs

• CAS Number: 503177-15-9
• MDL Number: MFCD06797374
• PubChem SID: 161003214
• PubChem CID: 2763360

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6192694
• LogD (pH = 7.4): 3.6192694
• Log P: 3.6192694
• Molar Refractivity: 57.1322 cm^3
• Polarizability: 22.782537 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80 °C; 78-80°C

Safety Information

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

Product Information

• Purity: >95%