4-nitro-N-phenylaniline

• ChemBase ID: 149314
• Molecular Formular: C12H10N2O2
• Molecular Mass: 214.22
• Monoisotopic Mass: 214.07422757
• SMILES: c1ccc(cc1)Nc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)Nc1ccccc1
• InChI: InChI=1S/C12H10N2O2/c15-14(16)12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13H
• InChIKey: XXYMSQQCBUKFHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitro-N-phenylaniline
• IUPAC Traditional name: 4-nitro-N-phenylbenzenamine
• Synonyms: 4-Nitrodiphenylamine; 4-Nitro-N-phenyl-benzenamine; 4-Nitro-diphenylamine; N-(4-Nitrophenyl)aniline; NSC 33836; (4-Nitrophenyl)phenylamine; 4-硝基二苯胺

Database IDs

• CAS Number: 836-30-6
• EC Number: 212-646-2
• MDL Number: MFCD00007301
• Beilstein Number: 2051910
• PubChem SID: 24846611; 162243482
• PubChem CID: 13271

CALCULATED PROPERTIES

• Acid pKa: 16.417204
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3531559
• LogD (pH = 7.4): 3.3531559
• Log P: 3.3531559
• Molar Refractivity: 60.8647 cm^3
• Polarizability: 22.913065 Å^3
• Polar Surface Area: 55.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Acetonitrile; DMF; DMSO; Ethyl Acetate
• Apperance: Orange Crystalline Solid
• Melting Point: 128-129°C; 132-135 °C(lit.); 132-135°C
• Boiling Point: 211°C/30mm
• Flash Point: 190°C(374°F)

Safety Information

• RTECS: JJ9600000
• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: UN3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: III
• Risk Statements: 36/37/38; 51/53
• Safety Statements: 26-36; 61
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H411-H401
• GHS Precautionary statements: P261-P305 + P351 + P338; P273-P391-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98+%; 99%
• Linear Formula: C6H5NHC6H4NO2

DETAILS

Sigma Aldrich - 103578

Packaging
1 g in glass bottle

REFERENCES

• Bollaert, V., et al.: Adv. Mater., 5, 4, 268 (1993)
• Hammett indicator. Intermediate in the production of rubber antioxidants.