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

• ChemBase ID: 300213
• Molecular Formular: C16H10F3NOS
• Molecular Mass: 321.3169096
• Monoisotopic Mass: 321.04351961
• SMILES: c1cc(ccc1c1nc(cs1)c1ccc(cc1)O)C(F)(F)F
• Canonical SMILES: Oc1ccc(cc1)c1csc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C16H10F3NOS/c17-16(18,19)12-5-1-11(2-6-12)15-20-14(9-22-15)10-3-7-13(21)8-4-10/h1-9,21H
• InChIKey: LUOYHEITKBXVME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}phenol
• IUPAC Traditional name: 4-{2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}phenol
• Synonyms: 4-(4-Hydroxyphenyl)-2-[4-(trifluoromethyl)phenyl]thiazole

Database IDs

• MDL Number: MFCD22683009

CALCULATED PROPERTIES

• Acid pKa: 9.463952
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.2640686
• LogD (pH = 7.4): 5.2604585
• Log P: 5.264168
• Molar Refractivity: 89.0868 cm^3
• Polarizability: 30.874266 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%