3-hydroxy-4-nitrobenzoic acid

• ChemBase ID: 67654
• Molecular Formular: C7H5NO5
• Molecular Mass: 183.1183
• Monoisotopic Mass: 183.01677227
• SMILES: C(=O)(c1cc(c(cc1)[N+](=O)[O-])O)O
• Canonical SMILES: OC(=O)c1ccc(c(c1)O)[N+](=O)[O-]
• InChI: InChI=1S/C7H5NO5/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3,9H,(H,10,11)
• InChIKey: XLDLRRGZWIEEHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-4-nitrobenzoic acid
• IUPAC Traditional name: 3-hydroxy-4-nitrobenzoic acid
• Synonyms: 3-Hydroxy-4-nitrobenzoic acid; 3-Hydroxy-4-nitrobenzoic acid; 3-羟基-4-硝基苯甲酸

Database IDs

• CAS Number: 619-14-7
• EC Number: 210-580-9
• MDL Number: MFCD00007110
• Beilstein Number: 2107564
• PubChem SID: 162033389; 24895657; 24879636
• PubChem CID: 69265

CALCULATED PROPERTIES

• Acid pKa: 2.9375262
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.280848
• LogD (pH = 7.4): -3.01206
• Log P: 1.2672476
• Molar Refractivity: 41.6156 cm^3
• Polarizability: 15.350978 Å^3
• Polar Surface Area: 100.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229-231 °C(lit.); 232-236°C; 233-235 °C; 234-236°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (T); 95%; 95+%; 97%; 98%
• Grade: technical
• Linear Formula: HOC6H3(NO2)CO2H

DETAILS

Sigma Aldrich - H48409

Packaging
25, 100 g in poly bottle