ethyl 2-bromo-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate

• ChemBase ID: 22476
• Molecular Formular: C7H5BrF3NO2S
• Molecular Mass: 304.0843096
• Monoisotopic Mass: 302.91764607
• SMILES: c1(sc(nc1C(F)(F)F)Br)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(nc1C(F)(F)F)Br
• InChI: InChI=1S/C7H5BrF3NO2S/c1-2-14-5(13)3-4(7(9,10)11)12-6(8)15-3/h2H2,1H3
• InChIKey: XPAISTXWPBHIMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-bromo-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: ethyl 2-bromo-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
• Synonyms: Ethyl 2-bromo-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate

Database IDs

• CAS Number: 72850-79-4
• MDL Number: MFCD08166749
• PubChem SID: 160985783
• PubChem CID: 13282759

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.452529
• LogD (pH = 7.4): 3.452529
• Log P: 3.452529
• Molar Refractivity: 51.0509 cm^3
• Polarizability: 19.314396 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%