ethyl 5-(chloromethyl)-1,2-oxazole-3-carboxylate

• ChemBase ID: 35337
• Molecular Formular: C7H8ClNO3
• Molecular Mass: 189.59632
• Monoisotopic Mass: 189.0192708
• SMILES: c1(noc(c1)CCl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1noc(c1)CCl
• InChI: InChI=1S/C7H8ClNO3/c1-2-11-7(10)6-3-5(4-8)12-9-6/h3H,2,4H2,1H3
• InChIKey: RNURPQMTRDHCNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(chloromethyl)-1,2-oxazole-3-carboxylate
• IUPAC Traditional name: ethyl 5-(chloromethyl)-1,2-oxazole-3-carboxylate
• Synonyms: Ethyl 5-(chloromethyl)isoxazole-3-carboxylate; ethyl 5-(chloromethyl)-3-isoxazolecarboxylate

Database IDs

• CAS Number: 3209-40-3
• MDL Number: MFCD08445409
• PubChem SID: 160998644
• PubChem CID: 14674306

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3911697
• LogD (pH = 7.4): 1.3911697
• Log P: 1.3911697
• Molar Refractivity: 43.6463 cm^3
• Polarizability: 16.437613 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%