2-chloro-1,3-oxazole-4-carbaldehyde

• ChemBase ID: 813745
• Molecular Formular: C4H2ClNO2
• Molecular Mass: 131.51718
• Monoisotopic Mass: 130.97740599
• SMILES: o1c(nc(c1)C=O)Cl
• Canonical SMILES: Clc1nc(co1)C=O
• InChI: InChI=1S/C4H2ClNO2/c5-4-6-3(1-7)2-8-4/h1-2H
• InChIKey: IBLNEKZYAQOCJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1,3-oxazole-4-carbaldehyde
• IUPAC Traditional name: 2-chloro-1,3-oxazole-4-carbaldehyde
• Synonyms: 2-chlorooxazole-4-carbaldehyde

Database IDs

• CAS Number: 1060816-36-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.216197
• LogD (pH = 7.4): 1.216197
• Log P: 1.216197
• Molar Refractivity: 27.9921 cm^3
• Polarizability: 10.440123 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%