ethyl 2-chloro-1,3-oxazole-4-carboxylate

• ChemBase ID: 52769
• Molecular Formular: C6H6ClNO3
• Molecular Mass: 175.56974
• Monoisotopic Mass: 175.00362074
• SMILES: c1(coc(n1)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1coc(n1)Cl
• InChI: InChI=1S/C6H6ClNO3/c1-2-10-5(9)4-3-11-6(7)8-4/h3H,2H2,1H3
• InChIKey: SYWQOPRAPDMWMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-chloro-1,3-oxazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-chloro-1,3-oxazole-4-carboxylate
• Synonyms: Ethyl 2-chlorooxazole-4-carboxylate; Ethyl 2-chloro-1,3-oxazole-4-carboxylate

Database IDs

• CAS Number: 460081-18-9
• MDL Number: MFCD06660120
• PubChem SID: 162057532
• PubChem CID: 2763184

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3752868
• LogD (pH = 7.4): 1.3752868
• Log P: 1.3752868
• Molar Refractivity: 38.1952 cm^3
• Polarizability: 14.8128195 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%; 98%