1H-1,3-benzodiazole-6-carboxylic acid

• ChemBase ID: 36707
• Molecular Formular: C8H6N2O2
• Molecular Mass: 162.14544
• Monoisotopic Mass: 162.04292744
• SMILES: c1c(cc2c(c1)nc[nH]2)C(=O)O
• Canonical SMILES: OC(=O)c1ccc2c(c1)[nH]cn2
• InChI: InChI=1S/C8H6N2O2/c11-8(12)5-1-2-6-7(3-5)10-4-9-6/h1-4H,(H,9,10)(H,11,12)
• InChIKey: COYPLDIXZODDDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-1,3-benzodiazole-6-carboxylic acid; 1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC Traditional name: 3H-1,3-benzodiazole-5-carboxylic acid; 1H-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 1H-Benzimidazole-6-carboxylic Acid; 5-Benzimidazolecarboxylic Acid; 3H-Benzimidazole-5-carboxylic Acid; 3H-Benzo[d]imidazole-5-carboxylic Acid; 5-Carboxybenzimidazole; Benzimidazole-6-carboxylic Acid; Benzimidazole-5-carboxylic acid; 1H-Benzo[d]imidazole-6-carboxylic acid; 1H-Benzimidazole-6-carboxylic acid; 5-Carboxy-1H-benzimidazole; 1H-Benzimidazole-5-carboxylic acid; 1H-benzo[d]imidazole-5-carboxylic acid; 5-Benzimidazolecarboxylic acid; 苯并咪唑-5-羧酸; 1H-苯并咪唑-5-羧酸

Database IDs

• CAS Number: 15788-16-6
• MDL Number: MFCD03225617; MFCD00011555
• Beilstein Number: 5686
• PubChem SID: 161000014; 24857875
• PubChem CID: 459456

CALCULATED PROPERTIES

• Acid pKa: 2.1411207
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.34199992
• LogD (pH = 7.4): -1.5537196
• Log P: -0.238399
• Molar Refractivity: 42.2247 cm^3
• Polarizability: 16.97081 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Off-White to Pale Yellow Solid
• Melting Point: >300 °C(lit.); >300°C; >300°C; >300°C

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-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%; 97%; 98%
• Empirical Formula (Hill Notation): C8H6N2O2

DETAILS

Sigma Aldrich - 296783

Packaging
5, 25 g in glass bottle

Toronto Research Chemicals - B197020

A benzimidazole derivative that exhibits corrosion inhibiting properties against strong acids.

REFERENCES

• Popova, A., Bull. Electrochem., 23, 137 (2007)
• Popova, A., et al.: Corros. Sci., 46, 1333 (2007)