3,4-dinitrobenzoic acid

• ChemBase ID: 87752
• Molecular Formular: C7H4N2O6
• Molecular Mass: 212.11646
• Monoisotopic Mass: 212.00693586
• SMILES: OC(=O)c1cc(c(cc1)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C7H4N2O6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3H,(H,10,11)
• InChIKey: OMVRRHJJQILIJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dinitrobenzoic acid
• IUPAC Traditional name: 3,4-dinitrobenzoic acid
• Synonyms: 3,4-Dinitrobenzoic acid; 3,4-Dinitrobenzoic acid 99%; 3,4-DINITROBENZOIC ACID; 3,4-二硝基苯甲酸

Database IDs

• CAS Number: 528-45-0
• EC Number: 208-433-9
• MDL Number: MFCD00007255
• Beilstein Number: 2055333
• Merck Index: 143275
• PubChem SID: 24869536; 162074792
• PubChem CID: 10709

CALCULATED PROPERTIES

• Acid pKa: 2.6125822
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.287982
• LogD (pH = 7.4): -1.995337
• Log P: 1.5107971
• Molar Refractivity: 45.9552 cm^3
• Polarizability: 16.762587 Å^3
• Polar Surface Area: 123.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163-167°C; 163-167°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Harmful/Irritant/Mutagenic
• RTECS: DG9140650
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 36/37/38-68; R:36/37/38
• Safety Statements: 26-36/37; 26-37/39; S:20-25-26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H341-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: 99%
• Grade: analytical standard, for environmental analysis
• Empirical Formula (Hill Notation): C7H4N2O6

DETAILS

MP Biomedicals - 02150961

Crystalline
Reagent used to detect sugars.