4-amino-2-nitrophenol

• ChemBase ID: 148094
• Molecular Formular: C6H6N2O3
• Molecular Mass: 154.12344
• Monoisotopic Mass: 154.03784206
• SMILES: c1cc(c(cc1N)[N+](=O)[O-])O
• Canonical SMILES: Nc1ccc(c(c1)[N+](=O)[O-])O
• InChI: InChI=1S/C6H6N2O3/c7-4-1-2-6(9)5(3-4)8(10)11/h1-3,9H,7H2
• InChIKey: WHODQVWERNSQEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-nitrophenol
• IUPAC Traditional name: phenol, 4-amino-2-nitro-
• Synonyms: 4-Hydroxy-3-nitroaniline; 4-Amino-2-nitrophenol; C.I. 76555; 4-羟基-3-硝基苯胺; 4-氨基-2-硝基酚; 4-氨基-2-硝基苯酚

Database IDs

• CAS Number: 119-34-6
• EC Number: 204-316-1
• MDL Number: MFCD00007876
• Beilstein Number: 1368435
• PubChem SID: 24869559; 162242271; 24848809
• PubChem CID: 3417419

CALCULATED PROPERTIES

• Acid pKa: 7.5051
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.77522135
• LogD (pH = 7.4): 0.53137594
• Log P: 0.7807387
• Molar Refractivity: 39.0598 cm^3
• Polarizability: 14.030322 Å^3
• Polar Surface Area: 89.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125-127 °C(lit.); 127-130°C

Safety Information

• RTECS: SJ6303000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 21/22-37/38-41-68; 22
• Safety Statements: 22-24/25; 26-36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302; H318-H315-H341-H302-H312-H335
• GHS Precautionary statements: P280-P305+P351+P338-P337+P313
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Grade: analytical standard, for environmental analysis
• Linear Formula: H2NC6H3(NO2)OH

DETAILS

Sigma Aldrich - 147214

Packaging
25 g in glass bottle