N-[2-(hydroxyimino)-1,2-diphenylethylidene]hydroxylamine

• ChemBase ID: 109178
• Molecular Formular: C14H12N2O2
• Molecular Mass: 240.25728
• Monoisotopic Mass: 240.08987763
• SMILES: O/N=C(/c1ccccc1)\C(=N\O)\c1ccccc1
• Canonical SMILES: O/N=C(\C(=N\O)\c1ccccc1)/c1ccccc1
• InChI: InChI=1S/C14H12N2O2/c17-15-13(11-7-3-1-4-8-11)14(16-18)12-9-5-2-6-10-12/h1-10,17-18H
• InChIKey: JJZONEUCDUQVGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(hydroxyimino)-1,2-diphenylethylidene]hydroxylamine; (E)-N-[(2Z)-2-(hydroxyimino)-1,2-diphenylethylidene]hydroxylamine
• IUPAC Traditional name: N-[2-(hydroxyimino)-1,2-diphenylethylidene]hydroxylamine; benzil dioxime
• Synonyms: α-DIPHENYLGLYOXIME; N-[2-(hydroxyimino)-1,2-diphenylethylidene]hydroxylamine; α-Benzil dioxime; anti-Diphenylglyoxime; α-苯偶酰二肟; 二联苯乙二醛肟

Database IDs

• CAS Number: 23873-81-6
• EC Number: 245-921-0
• MDL Number: MFCD00002113
• Beilstein Number: 2053615
• PubChem SID: 24857419; 162094909
• PubChem CID: 5369401

CALCULATED PROPERTIES

• Acid pKa: 6.3029575
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2004483
• LogD (pH = 7.4): 2.1554136
• Log P: 3.2636862
• Molar Refractivity: 69.7162 cm^3
• Polarizability: 26.410017 Å^3
• Polar Surface Area: 65.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 237-240 °C (dec.)(lit.); 245 - 246°C; 245-246°C
• Hydrophobicity(logP): 3.244

Safety Information

• RTECS: DD1985000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 97%
• Linear Formula: C6H5C(=NOH)C(=NOH)C6H5

DETAILS

Sigma Aldrich - 289973

Packaging
25 g in glass bottle