(Z)-diphenyldiazen-1-ium-1-olate

• ChemBase ID: 158382
• Molecular Formular: C12H10N2O
• Molecular Mass: 198.2206
• Monoisotopic Mass: 198.07931295
• SMILES: c1ccc(cc1)/N=[N+](/c1ccccc1)\[O-]
• Canonical SMILES: [O-]/[N+](=N\c1ccccc1)/c1ccccc1
• InChI: InChI=1S/C12H10N2O/c15-14(12-9-5-2-6-10-12)13-11-7-3-1-4-8-11/h1-10H
• InChIKey: GAUZCKBSTZFWCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-diphenyldiazen-1-ium-1-olate; N-(phenylimino)benzenimine oxide
• IUPAC Traditional name: (Z)-diphenyldiazen-1-ium-1-olate; diphenyldiazene 1-oxide
• Synonyms: Azoxydibenzene; Azoxybenzene; Azoxybenzene; Fenazox; Fenazox; 氧化偶氮苯; 氧化偶氮苯; 氨芬酸钠; 氨芬酸钠

Database IDs

• CAS Number: 495-48-7
• EC Number: 207-802-1
• MDL Number: MFCD00019925
• Beilstein Number: 743984; 7462853
• Merck Index: 14923
• PubChem SID: 162252518; 24869374
• PubChem CID: 10316

CALCULATED PROPERTIES

• Acid pKa: 3.4986653
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7605839
• LogD (pH = 7.4): 3.764797
• Log P: 1.7412498
• Molar Refractivity: 61.1241 cm^3
• Polarizability: 22.034618 Å^3
• Polar Surface Area: 38.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 33-36°C
• Boiling Point: 130°C/0.9mm
• Density: 1.16

Safety Information

• RTECS: CO4025000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 20/22
• Safety Statements: 28
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332; H302-H332
• GHS Precautionary statements: P302+P352

Product Information

• Purity: 98+%
• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C12H10N2O

DETAILS

Sigma Aldrich - 45763

Legal Information
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