1H-1,3-benzodiazole-5,6-dicarboxylic acid

• ChemBase ID: 302408
• Molecular Formular: C9H6N2O4
• Molecular Mass: 206.15494
• Monoisotopic Mass: 206.03275668
• SMILES: c1c(c(cc2c1[nH]cn2)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)c1cc2[nH]cnc2cc1C(=O)O
• InChI: InChI=1S/C9H6N2O4/c12-8(13)4-1-6-7(11-3-10-6)2-5(4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)
• InChIKey: PIPQOFRJDBZPFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-1,3-benzodiazole-5,6-dicarboxylic acid
• IUPAC Traditional name: 1H-1,3-benzodiazole-5,6-dicarboxylic acid
• Synonyms: Benzimidazole-5,6-dicarboxylic acid; benzimidazole-5,6-dicarboxylic acid; 苯并咪唑-5,6-二甲酸

Database IDs

• CAS Number: 10351-75-4
• EC Number: 000-000-0
• MDL Number: MFCD03093058
• Beilstein Number: 528170

CALCULATED PROPERTIES

• Acid pKa: 2.4526124
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.8066883
• LogD (pH = 7.4): -4.561807
• Log P: -0.4988477
• Molar Refractivity: 49.4809 cm^3
• Polarizability: 19.378977 Å^3
• Polar Surface Area: 103.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 295°C dec.

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%