2-amino-4-nitrophenol

• ChemBase ID: 85766
• Molecular Formular: C6H6N2O3
• Molecular Mass: 154.12344
• Monoisotopic Mass: 154.03784206
• SMILES: [N+](=O)(c1ccc(c(c1)N)O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)N)O
• InChI: InChI=1S/C6H6N2O3/c7-5-3-4(8(10)11)1-2-6(5)9/h1-3,9H,7H2
• InChIKey: VLZVIIYRNMWPSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-nitrophenol
• IUPAC Traditional name: 2-amino-4-nitrophenol
• Synonyms: 1-Amino-2-hydroxy-5-nitrobenzene; 1-Hydroxy-2-amino-4-nitrobenzene; 4-Nitro-2-amino-1-hydroxybenzene; 4-Nitro-2-aminophenol; 5-Nitro-2-hydroxyaniline; C.I. 76530; NSC 4664; p-Nitro-o-aminophenol; 2-Amino-4-nitrophenol; 2-Hydroxy-5-nitroaniline; 2-Amino-4-nitrophenol; 2-AMINO-4-NITRO PHENOL; 2-羟基-5-硝基苯胺; 2-氨基-4-硝基苯酚

Database IDs

• CAS Number: 99-57-0
• EC Number: 202-767-9
• MDL Number: MFCD00007695
• Beilstein Number: 776533
• PubChem SID: 24891168; 24846232; 162072882
• PubChem CID: 3613389

CALCULATED PROPERTIES

• Acid pKa: 7.861511
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.778735
• LogD (pH = 7.4): 0.6527817
• Log P: 0.7807387
• Molar Refractivity: 39.0598 cm^3
• Polarizability: 14.029076 Å^3
• Polar Surface Area: 89.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Brown Solid
• Melting Point: 140-143 °C(lit.); 140-145°C; 140-145°C; 141-145°C; 143-145 °C; 143-145°C
• Flash Point: 100 °C; 100°C; 212 °F

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere
• Storage Warning: Harmful/Irritant/Store under Argon
• RTECS: SJ6300000
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 22-36-43; 36/37/38; R:36/37/38
• Safety Statements: 24-26-36; 26; S:20-25-26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H319-H317; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280F-P262-P305+P351+P338-P405
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99.0% (NT); 96%; 97%; 98%
• Linear Formula: H2NC6H3(NO2)OH

DETAILS

MP Biomedicals - 05204167

MP Biomedicals Rare Chemical collection

Sigma Aldrich - A70402

Packaging
5, 25 g in glass bottle

Toronto Research Chemicals - A618480

An aromatic constituent found in hair dyes and other cosmetic products with very low levels of mutagenic activity.

REFERENCES

• Burnett, C. et al.: J. Toxicol. Env. Health, 2, 657 (1977)
• Burnett, C. et al.: Intt. J. Toxicol., 28, 217S (1977)