4-nitrobenzene-1,2-dicarboxylic acid

• ChemBase ID: 120405
• Molecular Formular: C8H5NO6
• Molecular Mass: 211.1284
• Monoisotopic Mass: 211.01168689
• SMILES: [N+](=O)(c1cc(c(C(=O)O)cc1)C(=O)O)[O-]
• Canonical SMILES: OC(=O)c1cc(ccc1C(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C8H5NO6/c10-7(11)5-2-1-4(9(14)15)3-6(5)8(12)13/h1-3H,(H,10,11)(H,12,13)
• InChIKey: SLBQXWXKPNIVSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitrobenzene-1,2-dicarboxylic acid
• IUPAC Traditional name: 4-nitrobenzene-1,2-dicarboxylic acid
• Synonyms: 4-nitrophthalic acid; 4-Nitrophthalic acid; 4-Nitro-1,2-benzenedicarboxylic Acid; 4-Nitrophthalic Acid; 5-Nitrophthalic Acid; 4-Nitrobenzene-1,2-dicarboxylic Acid; NSC 5395; 4-硝基邻苯二甲酸

Database IDs

• CAS Number: 610-27-5
• EC Number: 210-215-3
• MDL Number: MFCD00007252
• Beilstein Number: 1882262
• PubChem SID: 24856603; 24886605; 162214758
• PubChem CID: 69121

CALCULATED PROPERTIES

• Acid pKa: 2.136827
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.715387
• LogD (pH = 7.4): -4.876093
• Log P: 1.2283958
• Molar Refractivity: 46.8909 cm^3
• Polarizability: 17.168076 Å^3
• Polar Surface Area: 117.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethyl Sulfoxide
• Apperance: Light-Beige Solid
• Melting Point: 159-161 °C(lit.); 160-165°C; 163-167°C

Safety Information

• Storage Condition: -20°C Freezer
• 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; P280G-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ~70% (HPLC); ≥97.0%; 92%; 97%; 98%
• Grade: technical
• Impurities: ~20% 3-nitrophthalic acid; 5-8% 3-nitrophthalic acid
• Linear Formula: O2NC6H3(CO2H)2

DETAILS

Sigma Aldrich - 274755

Packaging
25 g in poly bottle
5 g in glass bottle

Sigma Aldrich - 73775

Packaging
5 g in poly bottle