ethyl 2-chloro-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate

• ChemBase ID: 804415
• Molecular Formular: C7H5ClF3NO3
• Molecular Mass: 243.5677096
• Monoisotopic Mass: 242.99100537
• SMILES: o1c(nc(c1C(=O)OCC)C(F)(F)F)Cl
• Canonical SMILES: CCOC(=O)c1oc(nc1C(F)(F)F)Cl
• InChI: InChI=1S/C7H5ClF3NO3/c1-2-14-5(13)3-4(7(9,10)11)12-6(8)15-3/h2H2,1H3
• InChIKey: FDXRMXXUIRNASG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-chloro-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate
• IUPAC Traditional name: ethyl 2-chloro-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate
• Synonyms: ETHYL 2-CHLORO-4-TRIFLUOROMETHYLOXAZOLE-5-CARBOXYLATE

Database IDs

• CAS Number: 78451-14-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3731363
• LogD (pH = 7.4): 2.3731363
• Log P: 2.3731363
• Molar Refractivity: 44.0464 cm^3
• Polarizability: 16.428858 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%