2-chloro-4-methyl-1,3-oxazole-5-carbaldehyde

• ChemBase ID: 801232
• Molecular Formular: C5H4ClNO2
• Molecular Mass: 145.54376
• Monoisotopic Mass: 144.99305605
• SMILES: o1c(nc(c1C=O)C)Cl
• Canonical SMILES: O=Cc1oc(nc1C)Cl
• InChI: InChI=1S/C5H4ClNO2/c1-3-4(2-8)9-5(6)7-3/h2H,1H3
• InChIKey: CUHXOGGYMCTERJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-methyl-1,3-oxazole-5-carbaldehyde
• IUPAC Traditional name: 2-chloro-4-methyl-1,3-oxazole-5-carbaldehyde
• Synonyms: 2-CHLORO-4-METHYL-1,3-OXAZOLE-5-CARBALDEHYDE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.59302515
• LogD (pH = 7.4): 0.59302515
• Log P: 0.59302515
• Molar Refractivity: 32.8463 cm^3
• Polarizability: 12.17106 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%