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

• ChemBase ID: 42321
• Molecular Formular: C6H4F3NO2S
• Molecular Mass: 211.1616696
• Monoisotopic Mass: 210.99148403
• SMILES: c1(c(sc(n1)C)C(=O)O)C(F)(F)F
• Canonical SMILES: Cc1sc(c(n1)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C6H4F3NO2S/c1-2-10-4(6(7,8)9)3(13-2)5(11)12/h1H3,(H,11,12)
• InChIKey: REKJPVUFKQYMHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 117724-63-7
• MDL Number: MFCD00173295
• PubChem SID: 162047084
• PubChem CID: 1486080

CALCULATED PROPERTIES

• Acid pKa: 3.1174896
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5457275
• LogD (pH = 7.4): -1.6500666
• Log P: 1.8088244
• Molar Refractivity: 38.3491 cm^3
• Polarizability: 13.9843645 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 - 187 °C; 186-187°C

Safety Information

• Storage Warning: Harmful; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 97%