4-chloro-1,3-oxazole

• ChemBase ID: 801230
• Molecular Formular: C3H2ClNO
• Molecular Mass: 103.50708
• Monoisotopic Mass: 102.98249137
• SMILES: o1cnc(c1)Cl
• Canonical SMILES: Clc1cocn1
• InChI: InChI=1S/C3H2ClNO/c4-3-1-6-2-5-3/h1-2H
• InChIKey: AIMLUMURKMKXLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1,3-oxazole
• IUPAC Traditional name: 4-chloro-1,3-oxazole
• Synonyms: 4-CHLORO-OXAZOLE

Database IDs

• CAS Number: 120258-25-5

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.739359
• LogD (pH = 7.4): 0.7393591
• Log P: 0.7393591
• Molar Refractivity: 22.6335 cm^3
• Polarizability: 8.399378 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%