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

• ChemBase ID: 261253
• Molecular Formular: C10H7Cl2NO
• Molecular Mass: 228.07468
• Monoisotopic Mass: 226.99046921
• SMILES: c1(C(C#N)C(=O)C)c(Cl)cccc1Cl
• Canonical SMILES: N#CC(c1c(Cl)cccc1Cl)C(=O)C
• InChI: InChI=1S/C10H7Cl2NO/c1-6(14)7(5-13)10-8(11)3-2-4-9(10)12/h2-4,7H,1H3
• InChIKey: HZFPWBVJYDZQSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,6-dichlorophenyl)-3-oxobutanenitrile
• IUPAC Traditional name: 2-(2,6-dichlorophenyl)-3-oxobutanenitrile
• Synonyms: 2-(2,6-dichlorophenyl)-3-oxobutanenitrile

Database IDs

• MDL Number: MFCD11208554
• PubChem SID: 164317163
• PubChem CID: 43156679

CALCULATED PROPERTIES

• Acid pKa: 8.11971
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9402964
• LogD (pH = 7.4): 2.8656209
• Log P: 2.9413366
• Molar Refractivity: 55.7973 cm^3
• Polarizability: 21.412773 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): 2.257

Product Information

• Purity: 95%