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

• ChemBase ID: 14426
• Molecular Formular: C10H10N2O
• Molecular Mass: 174.1992
• Monoisotopic Mass: 174.07931295
• SMILES: c12n(c(nc1cccc2)C=O)CC
• Canonical SMILES: O=Cc1nc2c(n1CC)cccc2
• InChI: InChI=1S/C10H10N2O/c1-2-12-9-6-4-3-5-8(9)11-10(12)7-13/h3-7H,2H2,1H3
• InChIKey: ZIOUQTZLLSBGDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-1H-1,3-benzodiazole-2-carbaldehyde
• IUPAC Traditional name: 1-ethyl-1,3-benzodiazole-2-carbaldehyde
• Synonyms: 1-ethyl-1H-benzimidazole-2-carbaldehyde; 1-Ethyl-1H-benzoimidazole-2-carbaldehyde; 1-ethyl-1H-1,3-benzodiazole-2-carbaldehyde

Database IDs

• CAS Number: 34734-20-8
• MDL Number: MFCD01051249
• PubChem SID: 160977733
• PubChem CID: 962544

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2170076
• LogD (pH = 7.4): 2.2187064
• Log P: 2.218728
• Molar Refractivity: 50.6618 cm^3
• Polarizability: 20.167435 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): 2.011

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%