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

• ChemBase ID: 54360
• Molecular Formular: C5H2F3NO2S
• Molecular Mass: 197.1350896
• Monoisotopic Mass: 196.97583397
• SMILES: c1(C(=O)O)nc(sc1)C(F)(F)F
• Canonical SMILES: OC(=O)c1csc(n1)C(F)(F)F
• InChI: InChI=1S/C5H2F3NO2S/c6-5(7,8)4-9-2(1-12-4)3(10)11/h1H,(H,10,11)
• InChIKey: KPPCPQREZHKKRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 915030-08-9
• MDL Number: MFCD09258845
• PubChem SID: 162059123
• PubChem CID: 28875557

CALCULATED PROPERTIES

• Acid pKa: 3.1624293
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.38164932
• LogD (pH = 7.4): -1.5209569
• Log P: 1.9308652
• Molar Refractivity: 33.6015 cm^3
• Polarizability: 12.325007 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 95+%