3-nitrobenzene-1,2-dicarboxylic acid

• ChemBase ID: 78365
• Molecular Formular: C8H5NO6
• Molecular Mass: 211.1284
• Monoisotopic Mass: 211.01168689
• SMILES: [N+](=O)(c1c(c(ccc1)C(=O)O)C(=O)O)[O-]
• Canonical SMILES: OC(=O)c1cccc(c1C(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C8H5NO6/c10-7(11)4-2-1-3-5(9(14)15)6(4)8(12)13/h1-3H,(H,10,11)(H,12,13)
• InChIKey: KFIRODWJCYBBHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitrobenzene-1,2-dicarboxylic acid
• IUPAC Traditional name: 3-nitrophthalic acid
• Synonyms: 3-Nitrophthalic acid; 3-NITROPHTHALIC ACID; 3-Nitro-1,2-benzenedicarboxylic Acid; 3-Nitrophthalic Acid; NSC 3120; m-Nitrophthalic Acid; o-Nitrophthalic Acid; 3-Nitrophthalic acid 96%; 3-硝基邻苯二甲酸

Database IDs

• CAS Number: 603-11-2
• EC Number: 210-030-8
• MDL Number: MFCD00007138
• Beilstein Number: 2054269
• PubChem SID: 24862954; 24886604; 162043134; 24848350
• PubChem CID: 69043

CALCULATED PROPERTIES

• Acid pKa: 0.81551206
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.1399279
• LogD (pH = 7.4): -4.9467587
• Log P: 1.2283958
• Molar Refractivity: 46.8909 cm^3
• Polarizability: 17.171305 Å^3
• Polar Surface Area: 117.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: White Solid
• Melting Point: 210 °C (dec.)(lit.); 210-216(dec.)°C; 217-219°C; ca 214°C dec.

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 36/37/38-41; R:36/37/38
• Safety Statements: 26-36/39; 26-37; S:20-25-26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335; H315-H319-H335
• GHS Precautionary statements: P261-P280-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: ≥96.0% (HPLC); 95%; 95+%; 99%
• Grade: purum
• Linear Formula: O2NC6H3-1,2-(CO2H)2

DETAILS

MP Biomedicals - 05209435

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 369306

Packaging
100 g in poly bottle

Sigma Aldrich - 137820

Packaging
100 g in poly bottle
5 g in glass bottle