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

• ChemBase ID: 45059
• Molecular Formular: C12H7F4NO2S
• Molecular Mass: 305.2480928
• Monoisotopic Mass: 305.01336235
• SMILES: c1(sc(c(n1)C)C(=O)O)c1c(cc(C(F)(F)F)cc1)F
• Canonical SMILES: Fc1cc(ccc1c1nc(c(s1)C(=O)O)C)C(F)(F)F
• InChI: InChI=1S/C12H7F4NO2S/c1-5-9(11(18)19)20-10(17-5)7-3-2-6(4-8(7)13)12(14,15)16/h2-4H,1H3,(H,18,19)
• InChIKey: PLQSFZXGFFQSBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12827822
• PubChem SID: 162049822
• PubChem CID: 45588344

CALCULATED PROPERTIES

• Acid pKa: 3.06277
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.191533
• LogD (pH = 7.4): 0.13178621
• Log P: 3.5987518
• Molar Refractivity: 74.1899 cm^3
• Polarizability: 23.63256 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: > 230 (dec) °C; >230° Dec

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%