1H-1,3-benzodiazole-2-carboxylic acid hydrate

• ChemBase ID: 91787
• Molecular Formular: C8H8N2O3
• Molecular Mass: 180.16072
• Monoisotopic Mass: 180.05349213
• SMILES: n1c([nH]c2ccccc12)C(=O)O.O
• Canonical SMILES: OC(=O)c1nc2c([nH]1)cccc2.O
• InChI: InChI=1S/C8H6N2O2.H2O/c11-8(12)7-9-5-3-1-2-4-6(5)10-7;/h1-4H,(H,9,10)(H,11,12);1H2
• InChIKey: YQHUUYLPOCNBKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-1,3-benzodiazole-2-carboxylic acid hydrate
• IUPAC Traditional name: 1H-1,3-benzodiazole-2-carboxylic acid hydrate
• Synonyms: 2-Carboxy-1H-benzimidazole hydrate; 1H-Benzimidazole-2-carboxylic acid hydrate 90+%; 1H-Benzimidazole-2-carboxylic acid monohydrate; 1H-苯并咪唑-2-羧酸 一水合物

Database IDs

• CAS Number: 849776-47-2
• MDL Number: MFCD07368500
• PubChem SID: 162078486
• PubChem CID: 18525703

CALCULATED PROPERTIES

• Acid pKa: 1.8267356
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9660924
• LogD (pH = 7.4): -2.1426396
• Log P: 0.76691747
• Molar Refractivity: 41.7019 cm^3
• Polarizability: 16.984896 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169-171°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 41
• Safety Statements: 26-39
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H318
• GHS Precautionary statements: P280-P305 + P351 + P338

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H6N2O2 · H2O

DETAILS

Sigma Aldrich - 709166

Packaging
1, 10 g in glass bottle