2-(N-hydroxyimino)-1,2-diphenylethan-1-one

• ChemBase ID: 107770
• Molecular Formular: C14H11NO2
• Molecular Mass: 225.24264
• Monoisotopic Mass: 225.0789786
• SMILES: O/N=C(/C(=O)c1ccccc1)\c1ccccc1
• Canonical SMILES: O/N=C(/C(=O)c1ccccc1)\c1ccccc1
• InChI: InChI=1S/C14H11NO2/c16-14(12-9-5-2-6-10-12)13(15-17)11-7-3-1-4-8-11/h1-10,17H
• InChIKey: OLBYFEGTUWWPTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(N-hydroxyimino)-1,2-diphenylethan-1-one
• IUPAC Traditional name: benzil, monooxime (7CI,8CI)
• Synonyms: β-BENZILMONOXIME

Database IDs

• CAS Number: 14090-77-8
• PubChem SID: 162093529
• PubChem CID: 6399014

CALCULATED PROPERTIES

• Acid pKa: 7.8640704
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.252337
• LogD (pH = 7.4): 3.1265929
• Log P: 3.2542064
• Molar Refractivity: 65.8945 cm^3
• Polarizability: 25.05792 Å^3
• Polar Surface Area: 49.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: DD4900000

DETAILS

MP Biomedicals - 05204980

MP Biomedicals Rare Chemical collection