4-chloro-3,5-dimethyl-1,2-oxazole

• ChemBase ID: 58590
• Molecular Formular: C5H6ClNO
• Molecular Mass: 131.56024
• Monoisotopic Mass: 131.0137915
• SMILES: n1c(c(c(o1)C)Cl)C
• Canonical SMILES: Clc1c(C)noc1C
• InChI: InChI=1S/C5H6ClNO/c1-3-5(6)4(2)8-7-3/h1-2H3
• InChIKey: JTJWPHJWCFVTMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3,5-dimethyl-1,2-oxazole
• IUPAC Traditional name: 4-chloro-3,5-dimethyl-1,2-oxazole
• Synonyms: 4-Chloro-3,5-dimethylisoxazole

Database IDs

• CAS Number: 10557-86-5
• MDL Number: MFCD14702892
• PubChem SID: 162063353
• PubChem CID: 539493

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2727569
• LogD (pH = 7.4): 1.2727673
• Log P: 1.2727674
• Molar Refractivity: 32.046 cm^3
• Polarizability: 11.836161 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false