(E)-N-(1,2-diphenylethylidene)hydroxylamine

• ChemBase ID: 50740
• Molecular Formular: C14H13NO
• Molecular Mass: 211.25912
• Monoisotopic Mass: 211.09971404
• SMILES: C(=N\O)(\Cc1ccccc1)/c1ccccc1
• Canonical SMILES: O/N=C(/c1ccccc1)\Cc1ccccc1
• InChI: InChI=1S/C14H13NO/c16-15-14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-10,16H,11H2/b15-14+
• InChIKey: PWCUVRROUAKTLL-CCEZHUSRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-(1,2-diphenylethylidene)hydroxylamine
• IUPAC Traditional name: (E)-N-(1,2-diphenylethylidene)hydroxylamine
• Synonyms: 1,2-Diphenyl-1-ethanone oxime; (1E)-1,2-Diphenylethanone Oxime; (E)-2-Phenylacetophenone Oxime; Deoxybenzoin Oxime

Database IDs

• CAS Number: 26306-06-9; 952-06-7
• MDL Number: MFCD14581645
• PubChem SID: 162055503
• PubChem CID: 5375333

CALCULATED PROPERTIES

• Acid pKa: 8.319861
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.37335
• LogD (pH = 7.4): 3.3256023
• Log P: 3.374713
• Molar Refractivity: 65.0044 cm^3
• Polarizability: 25.044655 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Tetrahydrofuran
• Apperance: White Solid
• Melting Point: 95 - 97 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%