1-methyl-1H-1,3-benzodiazole-6-carbaldehyde

• ChemBase ID: 67978
• Molecular Formular: C9H8N2O
• Molecular Mass: 160.17262
• Monoisotopic Mass: 160.06366289
• SMILES: c1n(c2c(n1)ccc(c2)C=O)C
• Canonical SMILES: Cn1cnc2c1cc(C=O)cc2
• InChI: InChI=1S/C9H8N2O/c1-11-6-10-8-3-2-7(5-12)4-9(8)11/h2-6H,1H3
• InChIKey: VWOWVKAZVUBJDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-1,3-benzodiazole-6-carbaldehyde
• IUPAC Traditional name: 3-methyl-1,3-benzodiazole-5-carbaldehyde
• Synonyms: 1-Methyl-1H-benzo[d]imidazole-6-carbaldehyde

Database IDs

• CAS Number: 181867-19-6
• MDL Number: MFCD11977687
• PubChem SID: 162033710
• PubChem CID: 22464914

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.005005
• LogD (pH = 7.4): 1.1924559
• Log P: 1.1956824
• Molar Refractivity: 46.4492 cm^3
• Polarizability: 18.31192 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%