3-(2,4-dichlorophenyl)-3-oxopropanenitrile

• ChemBase ID: 91341
• Molecular Formular: C9H5Cl2NO
• Molecular Mass: 214.0481
• Monoisotopic Mass: 212.97481915
• SMILES: Clc1c(ccc(c1)Cl)C(=O)CC#N
• Canonical SMILES: N#CCC(=O)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C9H5Cl2NO/c10-6-1-2-7(8(11)5-6)9(13)3-4-12/h1-2,5H,3H2
• InChIKey: AKSMJAXTUMPWCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dichlorophenyl)-3-oxopropanenitrile
• IUPAC Traditional name: 3-(2,4-dichlorophenyl)-3-oxopropanenitrile
• Synonyms: 3-(2,4-Dichlorophenyl)-3-oxopropanenitrile; 2,4-Dichlorobenzoylacetonitrile; 3-(2,4-Dichloro-phenyl)-3-oxo-propionitrile; 3-(2,4-dichlorophenyl)-3-oxopropanenitrile

Database IDs

• CAS Number: 39528-61-5
• MDL Number: MFCD02657976
• PubChem SID: 162078045
• PubChem CID: 13630728

CALCULATED PROPERTIES

• Acid pKa: 8.223402
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6883404
• LogD (pH = 7.4): 2.6284587
• Log P: 2.68916
• Molar Refractivity: 51.3938 cm^3
• Polarizability: 19.58236 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64°C
• Hydrophobicity(logP): 1.987

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 95+%; 98%