1H-1,3-benzodiazole-4-carbaldehyde

• ChemBase ID: 78073
• Molecular Formular: C8H6N2O
• Molecular Mass: 146.14604
• Monoisotopic Mass: 146.04801282
• SMILES: [nH]1cnc2c(cccc12)C=O
• Canonical SMILES: O=Cc1cccc2c1nc[nH]2
• InChI: InChI=1S/C8H6N2O/c11-4-6-2-1-3-7-8(6)10-5-9-7/h1-5H,(H,9,10)
• InChIKey: UNGJRTXGRUDJGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-1,3-benzodiazole-4-carbaldehyde
• IUPAC Traditional name: 1H-1,3-benzodiazole-4-carbaldehyde
• Synonyms: 4-Formyl-1H-benzimidazole; 1H-Benzimidazole-4-carboxaldehyde

Database IDs

• CAS Number: 144876-36-8
• MDL Number: MFCD10698555
• PubChem SID: 162042899
• PubChem CID: 22663482

CALCULATED PROPERTIES

• Acid pKa: 11.1178875
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.89875984
• LogD (pH = 7.4): 0.9709047
• Log P: 0.9720063
• Molar Refractivity: 41.5525 cm^3
• Polarizability: 16.552603 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold