(2E)-1-(3-chlorophenyl)-2-(N-hydroxyimino)propan-1-one

• ChemBase ID: 164420
• Molecular Formular: C9H8ClNO2
• Molecular Mass: 197.61832
• Monoisotopic Mass: 197.02435618
• SMILES: c1c(cc(cc1)C(=O)/C(=N/O)/C)Cl
• Canonical SMILES: O/N=C(/C(=O)c1cccc(c1)Cl)\C
• InChI: InChI=1S/C9H8ClNO2/c1-6(11-13)9(12)7-3-2-4-8(10)5-7/h2-5,13H,1H3/b11-6+
• InChIKey: JPDFPMKNWYXTDS-IZZDOVSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-(3-chlorophenyl)-2-(N-hydroxyimino)propan-1-one
• IUPAC Traditional name: (2E)-1-(3-chlorophenyl)-2-(N-hydroxyimino)propan-1-one
• Synonyms: 1-(m-Chlorophenyl)-1,2-propanedione 2-Oxime; 1-(3-Chlorophenyl)-1,2-propanedione 2-Oxime

Database IDs

• CAS Number: 56472-71-0
• PubChem SID: 162258555
• PubChem CID: 71314766

CALCULATED PROPERTIES

• Acid pKa: 6.275223
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3665738
• LogD (pH = 7.4): 1.3011113
• Log P: 2.4336374
• Molar Refractivity: 50.4333 cm^3
• Polarizability: 19.22515 Å^3
• Polar Surface Area: 49.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ether
• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - C379648

A metabolite of Bupropion (B689625).