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

• ChemBase ID: 285757
• Molecular Formular: C11H6F3NO2S
• Molecular Mass: 273.2310496
• Monoisotopic Mass: 273.0071341
• SMILES: c1(sc(nc1)c1ccc(C(F)(F)F)cc1)C(=O)O
• Canonical SMILES: OC(=O)c1cnc(s1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C11H6F3NO2S/c12-11(13,14)7-3-1-6(2-4-7)9-15-5-8(18-9)10(16)17/h1-5H,(H,16,17)
• InChIKey: DSHZQLTWBMTKEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid; 2-(4-TRIFLUOROMETHYL-PHENYL)-THIAZOLE-5-CARBOXYLIC ACID

Database IDs

• MDL Number: MFCD07375329
• PubChem SID: 180671288
• PubChem CID: 43333581

CALCULATED PROPERTIES

• Acid pKa: 3.2303886
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0711279
• LogD (pH = 7.4): -0.11621145
• Log P: 3.3246796
• Molar Refractivity: 69.382 cm^3
• Polarizability: 22.027094 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 162°C
• Hydrophobicity(logP): 3.617

Product Information

• Purity: 95%; 98%