5-nitrobenzene-1,2,3-tricarboxylic acid

• ChemBase ID: 286744
• Molecular Formular: C9H5NO8
• Molecular Mass: 255.1379
• Monoisotopic Mass: 255.00151613
• SMILES: O=C(c1cc([N+](=O)[O-])cc(C(=O)O)c1C(=O)O)O
• Canonical SMILES: OC(=O)c1cc(cc(c1C(=O)O)C(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C9H5NO8/c11-7(12)4-1-3(10(17)18)2-5(8(13)14)6(4)9(15)16/h1-2H,(H,11,12)(H,13,14)(H,15,16)
• InChIKey: KIRNHRJGEAFKPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitrobenzene-1,2,3-tricarboxylic acid
• IUPAC Traditional name: 5-nitrobenzene-1,2,3-tricarboxylic acid
• Synonyms: 5-Nitrobenzene-1,2,3-tricarboxylic acid; 5-NITRO-1,2,3-BENZENETRICARBOXYLIC ACID

Database IDs

• CAS Number: 3807-81-6
• MDL Number: MFCD03839939
• PubChem SID: 180672275
• PubChem CID: 14434859

CALCULATED PROPERTIES

• Acid pKa: 1.359036
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -4.7721586
• LogD (pH = 7.4): -7.875768
• Log P: 0.88597876
• Molar Refractivity: 54.1471 cm^3
• Polarizability: 19.710846 Å^3
• Polar Surface Area: 155.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%