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

• ChemBase ID: 9095
• Molecular Formular: C9H5Cl2NO
• Molecular Mass: 214.0481
• Monoisotopic Mass: 212.97481915
• SMILES: c1(c(ccc(c1)C(=O)CC#N)Cl)Cl
• Canonical SMILES: N#CCC(=O)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C9H5Cl2NO/c10-7-2-1-6(5-8(7)11)9(13)3-4-12/h1-2,5H,3H2
• InChIKey: HUEULXLHYYYTTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dichlorophenyl)-3-oxopropanenitrile
• IUPAC Traditional name: 3-(3,4-dichlorophenyl)-3-oxopropanenitrile
• Synonyms: 3-(3,4-Dichlorophenyl)-3-oxopropanenitrile; 3,4-Dichlorobenzoylacetonitrile; 3,4-Dichlorobenzoylacetonitrile; 3,4-二氯苯甲酰乙腈

Database IDs

• CAS Number: 4640-68-0
• EC Number: 000-000-0
• MDL Number: MFCD00067919
• Beilstein Number: 3267648
• PubChem SID: 160972402
• PubChem CID: 2758063

CALCULATED PROPERTIES

• Acid pKa: 12.8995905
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6891599
• LogD (pH = 7.4): 2.6891587
• Log P: 2.68916
• Molar Refractivity: 51.3938 cm^3
• Polarizability: 19.594662 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 117 °C; 114-117°C; 114-117°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: >95%; 96%