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

• ChemBase ID: 7119
• Molecular Formular: C12H8F3NO2S
• Molecular Mass: 287.2576296
• Monoisotopic Mass: 287.02278416
• SMILES: c1c(ccc(c1)c1sc(c(n1)C)C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)c1sc(nc1C)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C12H8F3NO2S/c1-6-9(11(17)18)19-10(16-6)7-2-4-8(5-3-7)12(13,14)15/h2-5H,1H3,(H,17,18)
• InChIKey: DRFFZMPSUPHSJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid
• Synonyms: 4-Methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid 97%; 4-Methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid; 4-Methyl-2-(4-(trifluoromethyl)phenyl)thiazole-5-carboxylic acid

Database IDs

• CAS Number: 144059-86-9
• MDL Number: MFCD00068105
• PubChem SID: 160970426
• PubChem CID: 2775663

CALCULATED PROPERTIES

• Acid pKa: 3.0776472
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0599116
• LogD (pH = 7.4): -0.009284173
• Log P: 3.45605
• Molar Refractivity: 73.9735 cm^3
• Polarizability: 23.749292 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 238-241°C; 244 - 246 °C
• Hydrophobicity(logP): 3.816

Safety Information

• Storage Warning: Irritant/Stench
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%; 97%; 98%