3-(thiophen-2-yl)-5-(trifluoromethyl)-1,2-oxazole

• ChemBase ID: 7252
• Molecular Formular: C8H4F3NOS
• Molecular Mass: 219.1836696
• Monoisotopic Mass: 218.99656941
• SMILES: c1cc(sc1)c1cc(on1)C(F)(F)F
• Canonical SMILES: FC(c1onc(c1)c1cccs1)(F)F
• InChI: InChI=1S/C8H4F3NOS/c9-8(10,11)7-4-5(12-13-7)6-2-1-3-14-6/h1-4H
• InChIKey: TUQUPXBKYCKHTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(thiophen-2-yl)-5-(trifluoromethyl)-1,2-oxazole
• IUPAC Traditional name: 3-(thiophen-2-yl)-5-(trifluoromethyl)-1,2-oxazole
• Synonyms: 3-(Thiophen-2-yl)-5-(trifluoroMethyl)isoxazole; 3-[Thien-2-yl-5-(trifluoromethyl)]isoxazole; 3-(Thien-2-yl)-5-(trifluoromethyl)isoxazole 97%

Database IDs

• CAS Number: 175203-89-1
• MDL Number: MFCD00276611
• PubChem SID: 160970559
• PubChem CID: 736194

CALCULATED PROPERTIES

• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9458644
• LogD (pH = 7.4): 2.9458644
• Log P: 2.9458644
• Molar Refractivity: 45.0053 cm^3
• Polarizability: 17.202507 Å^3

PROPERTIES

Physical Property

• Melting Point: 57-59°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 97%