2-nitro-N-phenylaniline

• ChemBase ID: 109242
• Molecular Formular: C12H10N2O2
• Molecular Mass: 214.22
• Monoisotopic Mass: 214.07422757
• SMILES: [O-][N+](=O)c1ccccc1Nc1ccccc1
• Canonical SMILES: [O-][N+](=O)c1ccccc1Nc1ccccc1
• InChI: InChI=1S/C12H10N2O2/c15-14(16)12-9-5-4-8-11(12)13-10-6-2-1-3-7-10/h1-9,13H
• InChIKey: RUKISNQKOIKZGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitro-N-phenylaniline
• IUPAC Traditional name: 2-nitrodiphenylamine
• Synonyms: 2-NITRODIPHENYLAMINE; 2-Nitro-N-phenylaniline; 2-Nitrodiphenylamine; o-Nitrodiphenylamine; o-Nitro-N-phenylaniline; o-(Phenylamino)nitrobenzene; NSC 105613; NSC 4754; NSC 629274; N-Phenyl-2-nitroaniline; 2-Nitro-N-phenyl-benzenamine; (2-Nitrophenyl)phenylamine; 2-硝基-N-苯基苯胺; 2-硝基二苯胺

Database IDs

• CAS Number: 119-75-5
• EC Number: 204-348-6
• MDL Number: MFCD00007089
• Beilstein Number: 2213591
• PubChem SID: 24849662; 162094924
• PubChem CID: 8407
• Chemspider ID: 8100
• Wikipedia Title: 2-Nitrodiphenylamine

CALCULATED PROPERTIES

• Acid pKa: 16.1776
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.653156
• LogD (pH = 7.4): 4.653156
• Log P: 4.653156
• Molar Refractivity: 60.8647 cm^3
• Polarizability: 22.915676 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: Red Crystalline Solid
• Melting Point: 63-64°C; 74 - 75 °C; 74°C; 74-76 °C(lit.)
• Vapor Density: 10.7 (vs air)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; R:36/37/38
• Safety Statements: 26-37/39; S:20-25-26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: C6H5NHC6H4NO2

DETAILS

MP Biomedicals - 05210318

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 157171

Packaging
5, 100 g in glass bottle

REFERENCES

• Bollaert, V., et al.: Adv. Mater., 5, 4, 268 (1993)