2-[cyano(phenyl)methyl]-6-fluorobenzonitrile

• ChemBase ID: 41820
• Molecular Formular: C15H9FN2
• Molecular Mass: 236.2437632
• Monoisotopic Mass: 236.07497652
• SMILES: c1(c(C(c2ccccc2)C#N)cccc1F)C#N
• Canonical SMILES: N#CC(c1cccc(c1C#N)F)c1ccccc1
• InChI: InChI=1S/C15H9FN2/c16-15-8-4-7-12(14(15)10-18)13(9-17)11-5-2-1-3-6-11/h1-8,13H
• InChIKey: BFRVFSABWCMXEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[cyano(phenyl)methyl]-6-fluorobenzonitrile
• IUPAC Traditional name: 2-[cyano(phenyl)methyl]-6-fluorobenzonitrile
• Synonyms: 2-[Cyano(phenyl)methyl]-6-fluorobenzenecarbonitrile; 2-(2-Cyano-3-fluorophenyl)-2-phenylacetonitrile

Database IDs

• MDL Number: MFCD00231973
• PubChem SID: 162046583
• PubChem CID: 2773941

CALCULATED PROPERTIES

• Acid pKa: 10.919485
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3445296
• LogD (pH = 7.4): 3.3444002
• Log P: 3.3445313
• Molar Refractivity: 66.9524 cm^3
• Polarizability: 24.918991 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 82 °C; 80-82°C

Safety Information

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

Product Information

• Purity: >95%