1H-1,3-benzodiazole-5-carbaldehyde

• ChemBase ID: 78583
• Molecular Formular: C8H6N2O
• Molecular Mass: 146.14604
• Monoisotopic Mass: 146.04801282
• SMILES: n1c[nH]c2c1cc(cc2)C=O
• Canonical SMILES: O=Cc1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C8H6N2O/c11-4-6-1-2-7-8(3-6)10-5-9-7/h1-5H,(H,9,10)
• InChIKey: ALCHVVTYAHQOFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-1,3-benzodiazole-5-carbaldehyde
• IUPAC Traditional name: 1H-1,3-benzodiazole-5-carbaldehyde
• Synonyms: 1H-benzimidazole-5-carbaldehyde; 5-Formyl-1H-benzimidazole; 1H-Benzimidazole-5-carboxaldehyde 97+%

Database IDs

• CAS Number: 58442-17-4
• MDL Number: MFCD08741423
• PubChem SID: 162043346
• PubChem CID: 10012038

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 0.8769239
• LogD (pH = 7.4): 0.970609
• Log P: 0.9720063
• Molar Refractivity: 41.5525 cm^3
• Polarizability: 16.54844 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 11.71648
• H Acceptors: 2

PROPERTIES

Physical Property

• Melting Point: 158.5-161°C

Safety Information

• Storage Warning: Toxic/Harmful

Product Information

• Purity: 97%