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

• ChemBase ID: 807412
• Molecular Formular: C11H6F3NO2S
• Molecular Mass: 273.2310496
• Monoisotopic Mass: 273.0071341
• SMILES: s1c(nc(c1)c1ccc(cc1)C(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)c1scc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C11H6F3NO2S/c12-11(13,14)7-3-1-6(2-4-7)8-5-18-9(15-8)10(16)17/h1-5H,(H,16,17)
• InChIKey: VPHQUMSAFIQECF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(trifluoromethyl)phenyl]-1,3-thiazole-2-carboxylic acid
• IUPAC Traditional name: 4-[4-(trifluoromethyl)phenyl]-1,3-thiazole-2-carboxylic acid
• Synonyms: 2-THIAZOLECARBOXYLIC ACID, 4-[4-(TRIFLUOROMETHYL)PHENYL]-

Database IDs

• CAS Number: 886366-98-9

CALCULATED PROPERTIES

• Log P: 3.5780907
• Molar Refractivity: 58.7377 cm^3
• Polarizability: 22.623034 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 2.9503472
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0702326
• LogD (pH = 7.4): 0.097864

PROPERTIES

Product Information

• Purity: 98%