3-(2,6-dichlorophenyl)-3-oxopropanenitrile

• ChemBase ID: 258918
• Molecular Formular: C9H5Cl2NO
• Molecular Mass: 214.0481
• Monoisotopic Mass: 212.97481915
• SMILES: c1(C(=O)CC#N)c(Cl)cccc1Cl
• Canonical SMILES: N#CCC(=O)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C9H5Cl2NO/c10-6-2-1-3-7(11)9(6)8(13)4-5-12/h1-3H,4H2
• InChIKey: KCHWJFVEFMTLFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,6-dichlorophenyl)-3-oxopropanenitrile
• IUPAC Traditional name: 3-(2,6-dichlorophenyl)-3-oxopropanenitrile
• Synonyms: 3-(2,6-dichlorophenyl)-3-oxopropanenitrile; 3-(2,6-Dichloro-phenyl)-3-oxo-propionitrile

Database IDs

• CAS Number: 71463-50-8
• MDL Number: MFCD00033180
• PubChem SID: 164314828
• PubChem CID: 3018140

CALCULATED PROPERTIES

• Acid pKa: 7.7687807
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6868296
• LogD (pH = 7.4): 2.5346775
• Log P: 2.68916
• Molar Refractivity: 51.3938 cm^3
• Polarizability: 19.59312 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 65°C
• Hydrophobicity(logP): 1.727

Product Information

• Purity: 95%; 97%