2-chloro-1H-imidazole-5-carbaldehyde

• ChemBase ID: 803084
• Molecular Formular: C4H3ClN2O
• Molecular Mass: 130.53242
• Monoisotopic Mass: 129.99339041
• SMILES: n1c([nH]c(c1)C=O)Cl
• Canonical SMILES: Clc1ncc([nH]1)C=O
• InChI: InChI=1S/C4H3ClN2O/c5-4-6-1-3(2-8)7-4/h1-2H,(H,6,7)
• InChIKey: FEHGRRSOGWDXJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1H-imidazole-5-carbaldehyde
• IUPAC Traditional name: 2-chloro-3H-imidazole-4-carbaldehyde
• Synonyms: 2-CHLORO-3H-IMIDAZOLE-4-CARBALDEHYDE

CALCULATED PROPERTIES

• Acid pKa: 7.13713
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.3917305
• LogD (pH = 7.4): 0.03715677
• Log P: 0.40129358
• Molar Refractivity: 30.5002 cm^3
• Polarizability: 11.121221 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%