4-nitroaniline

• ChemBase ID: 89836
• Molecular Formular: C6H6N2O2
• Molecular Mass: 138.12404
• Monoisotopic Mass: 138.04292744
• SMILES: Nc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: Nc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2
• InChIKey: TYMLOMAKGOJONV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitroaniline
• IUPAC Traditional name: p-nitroaniline
• Synonyms: 4-nitroaniline; 1-amino-4-nitrobenzene; p-nitrophenylamine; 4-Nitroaniline; 4-Aminonitrobenzene; 4-Nitroaniline; 4-Nitroaniline; p-NITROANILINE; 1-amino-4-nitrobenzene; 对硝基苯胺; 4-硝基苯胺

Database IDs

• CAS Number: 100-01-6
• EC Number: 202-810-1
• MDL Number: MFCD00007858
• Beilstein Number: 508690
• Merck Index: 146584
• PubChem SID: 24867842; 24897555; 24850683; 24886439; 24869617; 162076691; 24886440
• PubChem CID: 7475
• CHEMBL: 14282
• Chemspider ID: 13846959
• Unique Ingredient Identifier: 1MRQ0QZG7G
• Wikipedia Title: 4-Nitroaniline

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0842676
• LogD (pH = 7.4): 1.0843036
• Log P: 1.0843041
• Molar Refractivity: 37.0789 cm^3
• Polarizability: 13.361436 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 0.8 mg/ml at 18.5°C (IPCS) in water; Soluble in hot water and alcohol
• Apperance: yellow crystalline; yellow or brown powder
• Melting Point: 146-149 °C; 146-149 °C(lit.); 146-149°C; 147-149°C; 148 °C
• Boiling Point: 142 °C at 1.3 hPa; 260 °C/100 mmHg(lit.); 260°C/100mm; 260°C/100mm; 332 °C
• Flash Point: 165°C; 165°C(329°F); 199 °C; 213 °C; 415.4 °F
• Auto Ignition Point: 180 °C (356 °F)
• Density: 1.437; 1.437 g/ml, solid; 1.44; 1.44 g/cm^3 at 20 °C
• Vapor Pressure: .00047 hPa at 25 °C
• Vapor Density: 4.77 (air = 1)
• Absorption Wavelength: ε1mM/410 nm 8.8 (pH 5.0-10.5)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Toxic/Light Sensitive/Moisture Sensitive/Store under Argon/Keep Cold
• RTECS: BY7000000
• European Hazard Symbols: Toxic (T)
• UN Number: 1661; UN1661
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 2; II
• Australian Hazchem: 2X
• Risk Statements: 23/24/25-33-52/53; R:23/24/25-33-52/53; R23/24/25 R33 R52/53
• Safety Statements: 28-36/37-45-61; S:28-45-61-36/37; S28 S36/37 S45 S61
• EU Classification: T2
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 153
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• Main Hazard: Toxic
• NFPA704:
  

  1

  2

  0
• GHS Hazard statements: H300-H310-H330-H373-H402-H412; H301-H311-H331-H373-H412
• GHS Precautionary statements: P260-P301+P310-P304+P340-P320-P330-P361-P405-P501A; P261-P273-P280-P301 + P310-P311
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges; Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 1661 6.1/PG 2

Product Information

• Purity: ≥97.5%; ≥99%; ≥99.0%; ≥99.0% (HPLC); 95+%; 98%
• Grade: analytical standard; analytical standard, for environmental analysis; indicator (in non-aqueous solvents); matrix substance for MALDI-MS; puriss. p.a.
• Packaging: ampule of 1000 mg
• Ignition Residue: ≤0.05%
• Cation Traces: Ba: ≤5 mg/kg; Ca: ≤10 mg/kg; Cd: ≤5 mg/kg; Co: ≤5 mg/kg; Cr: ≤5 mg/kg; Cu: ≤5 mg/kg; Fe: ≤20 mg/kg; K: ≤50 mg/kg; Mg: ≤5 mg/kg; Mn: ≤5 mg/kg; Na: ≤50 mg/kg; Ni: ≤5 mg/kg; Pb: ≤5 mg/kg; Zn: ≤5 mg/kg
• Analyte suitability: lipids; peptides; proteins
• abs.: absorption/337 nm ≥2000 (mol. absorption)
• Linear Formula: O2NC6H4NH2

DETAILS

MP Biomedicals - 02190253

Crystalline
Yellow crystals

Sigma Aldrich - N2128

Application
显色反应的产物。
包装
1, 50 g in glass bottle

Sigma Aldrich - 185310

Application
Product of chromogenic reactions.
Packaging
5, 100, 500 g in glass bottle

Sigma Aldrich - N9853

Application
Product of chromogenic reactions.

Sigma Aldrich - 39497

Application
Product of chromogenic reactions.

Sigma Aldrich - 442419

Application
Product of chromogenic reactions.

Sigma Aldrich - 72681

Application
Product of chromogenic reactions.

Sigma Aldrich - 31569

Application
Product of chromogenic reactions.

Sigma Aldrich - 72680

Application
Product of chromogenic reactions.
General description
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