2-[cyano(2,4-dichlorophenyl)methyl]-6-fluorobenzonitrile

• ChemBase ID: 41859
• Molecular Formular: C15H7Cl2FN2
• Molecular Mass: 305.1338832
• Monoisotopic Mass: 303.99703181
• SMILES: c1(c(C(c2c(cc(cc2)Cl)Cl)C#N)cccc1F)C#N
• Canonical SMILES: N#CC(c1cccc(c1C#N)F)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C15H7Cl2FN2/c16-9-4-5-11(14(17)6-9)12(7-19)10-2-1-3-15(18)13(10)8-20/h1-6,12H
• InChIKey: LXFAWDNBDVARHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00231988
• PubChem SID: 162046622
• PubChem CID: 2773929

CALCULATED PROPERTIES

• Acid pKa: 9.473881
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.5525746
• LogD (pH = 7.4): 4.548976
• Log P: 4.552621
• Molar Refractivity: 76.562 cm^3
• Polarizability: 28.72982 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104 °C; 102-104°C

Safety Information

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

Product Information

• Purity: >95%