2-chloro-6-[(4-chlorophenyl)(cyano)methyl]benzonitrile

• ChemBase ID: 41625
• Molecular Formular: C15H8Cl2N2
• Molecular Mass: 287.14342
• Monoisotopic Mass: 286.00645363
• SMILES: c1(c(C(c2ccc(cc2)Cl)C#N)cccc1Cl)C#N
• Canonical SMILES: N#CC(c1cccc(c1C#N)Cl)c1ccc(cc1)Cl
• InChI: InChI=1S/C15H8Cl2N2/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: VMQWGOLBETUUNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-[(4-chlorophenyl)(cyano)methyl]benzonitrile
• IUPAC Traditional name: 2-chloro-6-[(4-chlorophenyl)(cyano)methyl]benzonitrile
• Synonyms: 2-chloro-6-[(4-chlorophenyl)(cyano)methyl]benzenecarbonitrile; 2-Chloro-6-[(4-chlorophenyl)(cyano)methyl]-benzenecarbonitrile

Database IDs

• CAS Number: 338953-31-4
• MDL Number: MFCD00231962
• PubChem SID: 162046388
• PubChem CID: 2764037

CALCULATED PROPERTIES

• Acid pKa: 10.817408
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.409917
• LogD (pH = 7.4): 4.409753
• Log P: 4.409919
• Molar Refractivity: 76.3456 cm^3
• Polarizability: 29.021338 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106 °C; 104-106°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%