2-nitrobenzene-1,4-dicarboxylic acid

• ChemBase ID: 109541
• Molecular Formular: C8H5NO6
• Molecular Mass: 211.1284
• Monoisotopic Mass: 211.01168689
• SMILES: OC(=O)c1ccc(C(=O)O)c(c1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1C(=O)O)C(=O)O
• InChI: InChI=1S/C8H5NO6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3H,(H,10,11)(H,12,13)
• InChIKey: QUMITRDILMWWBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitrobenzene-1,4-dicarboxylic acid
• IUPAC Traditional name: 2-nitrobenzene-1,4-dicarboxylic acid
• Synonyms: NITROTEREPHTHALIC ACID; 2-Nitroterephthalic acid; Nitroterephthalic acid; 2-Nitrobenzene-1,4-dicarboxylic acid; 2-硝基对苯二甲酸; 硝基对苯二甲酸; 2-硝基苯-1,4-二羧酸

Database IDs

• CAS Number: 610-29-7
• EC Number: 210-217-4
• MDL Number: MFCD00007141
• Beilstein Number: 1913836
• PubChem SID: 24897585; 24886633; 162095305
• PubChem CID: 69122

CALCULATED PROPERTIES

• Acid pKa: 1.2153857
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.9572253
• LogD (pH = 7.4): -5.573921
• Log P: 1.2283958
• Molar Refractivity: 46.8909 cm^3
• Polarizability: 17.169104 Å^3
• Polar Surface Area: 117.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 268-272 °C (dec.); 270-272 °C(lit.); 270-272°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• 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: ≥99%; ≥99.0% (HPLC); 99%
• Grade: purum
• Linear Formula: O2NC6H3-1,4-(CO2H)2
• Empirical Formula (Hill Notation): C8H5NO6

DETAILS

MP Biomedicals - 05211510

MP Biomedicals Rare Chemical collection

Sigma Aldrich - N26903

Packaging
25 g in poly bottle