2-[cyano(4-fluorophenyl)methyl]-6-fluorobenzonitrile

• ChemBase ID: 39989
• Molecular Formular: C15H8F2N2
• Molecular Mass: 254.2342264
• Monoisotopic Mass: 254.06555471
• SMILES: c1(c(C(c2ccc(cc2)F)C#N)cccc1F)C#N
• Canonical SMILES: N#CC(c1cccc(c1C#N)F)c1ccc(cc1)F
• InChI: InChI=1S/C15H8F2N2/c16-11-6-4-10(5-7-11)13(8-18)12-2-1-3-15(17)14(12)9-19/h1-7,13H
• InChIKey: FRAYNJTZNABMLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[cyano(4-fluorophenyl)methyl]-6-fluorobenzonitrile
• IUPAC Traditional name: 2-[cyano(4-fluorophenyl)methyl]-6-fluorobenzonitrile
• Synonyms: 2-[Cyano(4-fluorophenyl)methyl]-6-fluorobenzenecarbonitrile; 2-(2-Cyano-3-fluorophenyl)-2-(4-fluorophenyl)acetonitrile 97%

Database IDs

• MDL Number: MFCD00231906
• PubChem SID: 161003296
• PubChem CID: 2773938

CALCULATED PROPERTIES

• Acid pKa: 10.547298
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4872293
• LogD (pH = 7.4): 3.4869244
• Log P: 3.4872334
• Molar Refractivity: 67.1688 cm^3
• Polarizability: 24.616325 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72 - 75 °C; 72-75°C

Safety Information

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

Product Information

• Purity: >95%