1H-1,3-benzodiazole-7-carboxylic acid

• ChemBase ID: 24817
• Molecular Formular: C8H6N2O2
• Molecular Mass: 162.14544
• Monoisotopic Mass: 162.04292744
• SMILES: c1(c2nc[nH]c2ccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cccc2c1nc[nH]2
• InChI: InChI=1S/C8H6N2O2/c11-8(12)5-2-1-3-6-7(5)10-4-9-6/h1-4H,(H,9,10)(H,11,12)
• InChIKey: VVQNAFBGAWCMLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-1,3-benzodiazole-7-carboxylic acid; 1H-1,3-benzodiazole-4-carboxylic acid
• IUPAC Traditional name: 3H-1,3-benzodiazole-4-carboxylic acid; 1H-1,3-benzodiazole-4-carboxylic acid
• Synonyms: 1H-Benzimidazole-7-carboxylic acid; 1H-1,3-benzodiazole-4-carboxylic acid; 1H-Benzimidazole-4-carboxylic acid; 4-Carboxy-1H-benzimidazole; 1H-Benzimidazole-4-carboxylic acid 97%; 1H-Benzimidazole-4-carboxylic acid; benzimidazole-4-carboxylic acid; 1H-苯并咪唑-4-羧酸

Database IDs

• CAS Number: 46006-36-4
• MDL Number: MFCD01823426
• PubChem SID: 160988124
• PubChem CID: 2771758

CALCULATED PROPERTIES

• Acid pKa: 2.0034347
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.38896415
• LogD (pH = 7.4): -1.7194103
• Log P: -0.23915227
• Molar Refractivity: 42.2247 cm^3
• Polarizability: 16.976427 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 326 - 330°C; 326-330 °C; 326-330°C
• Hydrophobicity(logP): 1.633

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 36-51
• Safety Statements: 53-26-61
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C8H6N2O2

DETAILS

Sigma Aldrich - 709697

Packaging
250 mg in glass bottle