2-amino-3-nitrophenol

• ChemBase ID: 67478
• Molecular Formular: C6H6N2O3
• Molecular Mass: 154.12344
• Monoisotopic Mass: 154.03784206
• SMILES: c1(c(c(ccc1)[N+](=O)[O-])N)O
• Canonical SMILES: [O-][N+](=O)c1cccc(c1N)O
• InChI: InChI=1S/C6H6N2O3/c7-6-4(8(10)11)2-1-3-5(6)9/h1-3,9H,7H2
• InChIKey: KUCWUAFNGCMZDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-nitrophenol
• IUPAC Traditional name: phenol, 2-amino-3-nitro-
• Synonyms: 2-Amino-3-nitrophenol; 2-Hydroxy-6-nitroaniline; 2-Amino-3-nitrophenol; 2-羟基-6-硝基苯胺; 2-氨基-3-硝基苯酚

Database IDs

• CAS Number: 603-85-0
• EC Number: 210-060-1
• MDL Number: MFCD00010875
• Beilstein Number: 2804307
• PubChem SID: 162033213; 24857893; 24846231
• PubChem CID: 4115495

CALCULATED PROPERTIES

• Acid pKa: 8.878533
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.430558
• LogD (pH = 7.4): 1.416636
• Log P: 1.4307387
• Molar Refractivity: 39.0598 cm^3
• Polarizability: 14.031488 Å^3
• Polar Surface Area: 89.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: brown-red
• Melting Point: 212 - 213°C; 212-213 °C(lit.); 212-213°C; ca 212°C dec.
• Hydrophobicity(logP): 1.347

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280H-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (HPLC); 95%; 95+%; 98%
• Grade: purum
• Linear Formula: H2NC6H3(NO2)OH

DETAILS

Sigma Aldrich - 297003

Packaging
5, 25 g in glass bottle