1H-imidazole-1-carbaldehyde

• ChemBase ID: 798585
• Molecular Formular: C4H4N2O
• Molecular Mass: 96.08736
• Monoisotopic Mass: 96.03236276
• SMILES: n1(cncc1)C=O
• Canonical SMILES: O=Cn1cncc1
• InChI: InChI=1S/C4H4N2O/c7-4-6-2-1-5-3-6/h1-4H
• InChIKey: XBECWGJPSXHFCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-imidazole-1-carbaldehyde
• IUPAC Traditional name: imidazole-1-carbaldehyde
• Synonyms: 1h-imidazole-1-carboxaldehyde

Database IDs

• CAS Number: 3197-61-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.8749107
• LogD (pH = 7.4): -0.8741239
• Log P: -0.8741138
• Molar Refractivity: 23.7926 cm^3
• Polarizability: 9.070682 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%