ethyl 4-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate

• ChemBase ID: 43359
• Molecular Formular: C13H10F3NO3S
• Molecular Mass: 317.2836096
• Monoisotopic Mass: 317.03334885
• SMILES: c1(ccc(cc1)C(F)(F)F)c1sc(c(n1)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(nc1O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C13H10F3NO3S/c1-2-20-12(19)9-10(18)17-11(21-9)7-3-5-8(6-4-7)13(14,15)16/h3-6,18H,2H2,1H3
• InChIKey: ZBBWVSQYLJQTIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: ethyl 4-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate
• Synonyms: 5-(Ethoxycarbonyl)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole; 4-[5-(Ethoxycarbonyl)-4-hydroxy-1,3-thiazol-2-yl]benzotrifluoride; Ethyl 4-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate

Database IDs

• CAS Number: 227199-08-8
• MDL Number: MFCD00816788
• PubChem SID: 162048122
• PubChem CID: 5708451

CALCULATED PROPERTIES

• Acid pKa: 10.371722
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.9682684
• LogD (pH = 7.4): 4.9678273
• Log P: 4.9682736
• Molar Refractivity: 81.1941 cm^3
• Polarizability: 26.551659 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 121 °C; 118-121°C; 121-123°C

Safety Information

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

Product Information

• Purity: >95%; 97%