2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 41547
• Molecular Formular: C11H6F3NO2S
• Molecular Mass: 273.2310496
• Monoisotopic Mass: 273.0071341
• SMILES: c1c(ccc(c1)c1scc(n1)C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)c1csc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C11H6F3NO2S/c12-11(13,14)7-3-1-6(2-4-7)9-15-8(5-18-9)10(16)17/h1-5H,(H,16,17)
• InChIKey: NFDUVSSDGPDOLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-[4-(Trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid

Database IDs

• CAS Number: 144061-16-5
• MDL Number: MFCD05865138
• PubChem SID: 162046310
• PubChem CID: 2794766

CALCULATED PROPERTIES

• Acid pKa: 3.1770957
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.276672
• LogD (pH = 7.4): 0.1282342
• Log P: 3.5780907
• Molar Refractivity: 69.2259 cm^3
• Polarizability: 22.022572 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 191 °C; 188-191°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 97%; 98%