4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 40430
• Molecular Formular: C12H8F3NO2S
• Molecular Mass: 287.2576296
• Monoisotopic Mass: 287.02278416
• SMILES: c1cc(cc(c1)c1sc(c(n1)C)C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)c1sc(nc1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C12H8F3NO2S/c1-6-9(11(17)18)19-10(16-6)7-3-2-4-8(5-7)12(13,14)15/h2-5H,1H3,(H,17,18)
• InChIKey: LHABGKKKDITNFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 4-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid
• Synonyms: 4-Methyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid

Database IDs

• CAS Number: 144059-85-8
• MDL Number: MFCD00142049
• PubChem SID: 162045193
• PubChem CID: 1483671

CALCULATED PROPERTIES

• Acid pKa: 3.0769863
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0595034
• LogD (pH = 7.4): -0.00934496
• Log P: 3.45605
• Molar Refractivity: 73.9735 cm^3
• Polarizability: 23.750275 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176 °C; 174-176°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%