2-(2,4-dichlorophenyl)pentanenitrile

• ChemBase ID: 231553
• Molecular Formular: C11H11Cl2N
• Molecular Mass: 228.11774
• Monoisotopic Mass: 227.02685472
• SMILES: c1(c(ccc(c1)Cl)C(C#N)CCC)Cl
• Canonical SMILES: CCCC(c1ccc(cc1Cl)Cl)C#N
• InChI: InChI=1S/C11H11Cl2N/c1-2-3-8(7-14)10-5-4-9(12)6-11(10)13/h4-6,8H,2-3H2,1H3
• InChIKey: XYPQXRDLVRTOAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dichlorophenyl)pentanenitrile
• IUPAC Traditional name: 2-(2,4-dichlorophenyl)pentanenitrile
• Synonyms: 2-(2,4-Dichloro-phenyl)-pentanenitrile

Database IDs

• CAS Number: 2184-86-3
• MDL Number: MFCD03973214
• PubChem SID: 164287463
• PubChem CID: 3324522

CALCULATED PROPERTIES

• Acid pKa: 13.760701
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.309156
• LogD (pH = 7.4): 4.309156
• Log P: 4.309156
• Molar Refractivity: 59.731 cm^3
• Polarizability: 23.120506 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.357

Product Information

• Purity: 95%