3-chloro-5-methoxy-1,2-oxazole

• ChemBase ID: 121898
• Molecular Formular: C4H4ClNO2
• Molecular Mass: 133.53306
• Monoisotopic Mass: 132.99305605
• SMILES: c1c(onc1Cl)OC
• Canonical SMILES: COc1cc(no1)Cl
• InChI: InChI=1S/C4H4ClNO2/c1-7-4-2-3(5)6-8-4/h2H,1H3
• InChIKey: LZTTYXSUXKXMFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-methoxy-1,2-oxazole
• IUPAC Traditional name: 3-chloro-5-methoxy-1,2-oxazole
• Synonyms: 3-chloro-5-methoxyisoxazole

Database IDs

• PubChem SID: 162216251
• PubChem CID: 7061835

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0936328
• LogD (pH = 7.4): 1.0936328
• Log P: 1.0936328
• Molar Refractivity: 29.0826 cm^3
• Polarizability: 10.975641 Å^3
• Polar Surface Area: 35.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true