3-(3,5-dichlorophenyl)-3-oxopropanenitrile

• ChemBase ID: 264834
• Molecular Formular: C9H5Cl2NO
• Molecular Mass: 214.0481
• Monoisotopic Mass: 212.97481915
• SMILES: c1(C(=O)CC#N)cc(cc(c1)Cl)Cl
• Canonical SMILES: N#CCC(=O)c1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C9H5Cl2NO/c10-7-3-6(4-8(11)5-7)9(13)1-2-12/h3-5H,1H2
• InChIKey: HRKMSEMFAARJCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dichlorophenyl)-3-oxopropanenitrile
• IUPAC Traditional name: 3-(3,5-dichlorophenyl)-3-oxopropanenitrile
• Synonyms: 3-(3,5-dichlorophenyl)-3-oxopropanenitrile

Database IDs

• MDL Number: MFCD00662057
• PubChem SID: 164320744
• PubChem CID: 2758064

CALCULATED PROPERTIES

• Acid pKa: 8.45571
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6886797
• LogD (pH = 7.4): 2.6525834
• Log P: 2.68916
• Molar Refractivity: 51.3938 cm^3
• Polarizability: 19.566408 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 2.247

Product Information

• Purity: 95%