1H-1,3-benzodiazole-2-carbaldehyde

• ChemBase ID: 24621
• Molecular Formular: C8H6N2O
• Molecular Mass: 146.14604
• Monoisotopic Mass: 146.04801282
• SMILES: n1c([nH]c2c1cccc2)C=O
• Canonical SMILES: O=Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C8H6N2O/c11-5-8-9-6-3-1-2-4-7(6)10-8/h1-5H,(H,9,10)
• InChIKey: DQOSJWYZDQIMGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-1,3-benzodiazole-2-carbaldehyde
• IUPAC Traditional name: 1H-1,3-benzodiazole-2-carbaldehyde; C8H6N2O
• Synonyms: 1H-benzo[d]imidazole-2-carbaldehyde; 1H-Benzimidazole-2-carbaldehyde; 2-Formyl-1H-benzimidazole; 1H-Benzimidazole-2-carboxaldehyde

Database IDs

• CAS Number: 3314-30-5
• MDL Number: MFCD00228045
• PubChem SID: 160987928
• PubChem CID: 76826

CALCULATED PROPERTIES

• Acid pKa: 9.184541
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6356795
• LogD (pH = 7.4): 1.6320112
• Log P: 1.638244
• Molar Refractivity: 41.0165 cm^3
• Polarizability: 16.55912 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.249

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%