4-(4-chlorophenyl)-2-fluorobenzonitrile

• ChemBase ID: 39903
• Molecular Formular: C13H7ClFN
• Molecular Mass: 231.6527832
• Monoisotopic Mass: 231.02510513
• SMILES: c1(ccc(cc1)Cl)c1ccc(c(c1)F)C#N
• Canonical SMILES: N#Cc1ccc(cc1F)c1ccc(cc1)Cl
• InChI: InChI=1S/C13H7ClFN/c14-12-5-3-9(4-6-12)10-1-2-11(8-16)13(15)7-10/h1-7H
• InChIKey: QTMNHNRYNLEKDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-2-fluorobenzonitrile
• IUPAC Traditional name: 4-(4-chlorophenyl)-2-fluorobenzonitrile
• Synonyms: 4'-Chloro-3-fluoro[1,1'-biphenyl]-4-carbonitrile

Database IDs

• MDL Number: MFCD07366534
• PubChem SID: 161003210
• PubChem CID: 2763358

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.223314
• LogD (pH = 7.4): 4.223314
• Log P: 4.223314
• Molar Refractivity: 61.937 cm^3
• Polarizability: 24.611313 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 171 °C; 168-171°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%