(4-nitrophenyl)(phenyl)diazene

• ChemBase ID: 158757
• Molecular Formular: C12H9N3O2
• Molecular Mass: 227.21876
• Monoisotopic Mass: 227.06947654
• SMILES: c1ccc(cc1)/N=N/c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)/N=N/c1ccccc1
• InChI: InChI=1S/C12H9N3O2/c16-15(17)12-8-6-11(7-9-12)14-13-10-4-2-1-3-5-10/h1-9H
• InChIKey: TZTDJBMGPQLSLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-nitrophenyl)(phenyl)diazene
• IUPAC Traditional name: (4-nitrophenyl)phenyldiazene
• Synonyms: NAB; 4-Nitroazobenzene

Database IDs

• CAS Number: 2491-52-3
• EC Number: 219-656-6
• MDL Number: MFCD00007309
• PubChem SID: 24849830; 162252893
• PubChem CID: 17222

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.3191223
• LogD (pH = 7.4): 4.3191237
• Log P: 4.3191237
• Molar Refractivity: 67.7017 cm^3
• Polarizability: 23.424797 Å^3
• Polar Surface Area: 70.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132-134 °C(lit.)

Safety Information

• RTECS: CN2710000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38-40
• Safety Statements: 26-27-36/37/39
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335-H351
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

Product Information

• Purity: 90%
• Grade: technical grade
• Linear Formula: C6H5N=NC6H4NO2

DETAILS

Sigma Aldrich - 159697

Packaging
5 g in glass bottle