2-{2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}acetic acid

• ChemBase ID: 42000
• Molecular Formular: C12H8F3NO2S
• Molecular Mass: 287.2576296
• Monoisotopic Mass: 287.02278416
• SMILES: c1(cccc(c1)c1scc(n1)CC(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)Cc1csc(n1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C12H8F3NO2S/c13-12(14,15)8-3-1-2-7(4-8)11-16-9(6-19-11)5-10(17)18/h1-4,6H,5H2,(H,17,18)
• InChIKey: WYVJANJHKTZGQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}acetic acid
• IUPAC Traditional name: {2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}acetic acid
• Synonyms: 2-{2-[3-(Trifluoromethyl)phenyl]-1,3-thiazol-4-yl}acetic acid

Database IDs

• CAS Number: 886361-94-0
• MDL Number: MFCD01939188
• PubChem SID: 162046763
• PubChem CID: 3031950

CALCULATED PROPERTIES

• Acid pKa: 4.39865
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4201424
• LogD (pH = 7.4): 0.665132
• Log P: 3.558256
• Molar Refractivity: 73.2773 cm^3
• Polarizability: 23.823515 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108 °C; 106-108°C; 109 - 111°C
• Hydrophobicity(logP): 2.751

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%