4-hydroxy-3,5-dinitrobenzoic acid

• ChemBase ID: 137022
• Molecular Formular: C7H4N2O7
• Molecular Mass: 228.11586
• Monoisotopic Mass: 228.00185048
• SMILES: c1c(cc(c(c1[N+](=O)[O-])O)[N+](=O)[O-])C(=O)O
• Canonical SMILES: [O-][N+](=O)c1cc(cc(c1O)[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C7H4N2O7/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-2,10H,(H,11,12)
• InChIKey: GBSWIDSKAJFWMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-3,5-dinitrobenzoic acid
• IUPAC Traditional name: 4-hydroxy-3,5-dinitrobenzoic acid
• Synonyms: 4-Hydroxy-3,5-dinitrobenzoic acid; 3,5-Dinitro-4-hydroxybenzoic acid; 3,5-二硝基-4-羟基苯甲酸

Database IDs

• CAS Number: 1019-52-9
• EC Number: 213-814-8
• MDL Number: MFCD00017000
• PubChem SID: 162231288
• PubChem CID: 70552

CALCULATED PROPERTIES

• Acid pKa: 3.0232418
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.7188824
• LogD (pH = 7.4): -3.6020503
• Log P: 1.2072318
• Molar Refractivity: 47.9361 cm^3
• Polarizability: 17.481684 Å^3
• Polar Surface Area: 143.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 245 °C (dec.)(lit.); 249-252°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 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: 95%; 98+%
• Linear Formula: HOC6H2(NO2)2CO2H