2-[(2,4-dichlorophenyl)methyl]propanedinitrile

• ChemBase ID: 41853
• Molecular Formular: C10H6Cl2N2
• Molecular Mass: 225.07404
• Monoisotopic Mass: 223.99080356
• SMILES: c1(c(CC(C#N)C#N)ccc(c1)Cl)Cl
• Canonical SMILES: N#CC(Cc1ccc(cc1Cl)Cl)C#N
• InChI: InChI=1S/C10H6Cl2N2/c11-9-2-1-8(10(12)4-9)3-7(5-13)6-14/h1-2,4,7H,3H2
• InChIKey: XBROKFPGLALJQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,4-dichlorophenyl)methyl]propanedinitrile
• IUPAC Traditional name: 2-[(2,4-dichlorophenyl)methyl]propanedinitrile
• Synonyms: 2-(2,4-Dichlorobenzyl)malononitrile

Database IDs

• MDL Number: MFCD00231628
• PubChem SID: 162046616
• PubChem CID: 2764143

CALCULATED PROPERTIES

• Acid pKa: 8.441114
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1137402
• LogD (pH = 7.4): 3.0770938
• Log P: 3.1142287
• Molar Refractivity: 55.8265 cm^3
• Polarizability: 21.16875 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68 - 70 °C; 68-70°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%