5-[3-(trifluoromethyl)phenyl]-1,3-oxazole

• ChemBase ID: 8252
• Molecular Formular: C10H6F3NO
• Molecular Mass: 213.1559496
• Monoisotopic Mass: 213.04014848
• SMILES: c1cc(cc(c1)c1cnco1)C(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)c1cnco1)(F)F
• InChI: InChI=1S/C10H6F3NO/c11-10(12,13)8-3-1-2-7(4-8)9-5-14-6-15-9/h1-6H
• InChIKey: VZPSLWXHNGQMCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(trifluoromethyl)phenyl]-1,3-oxazole
• IUPAC Traditional name: 5-[3-(trifluoromethyl)phenyl]-1,3-oxazole
• Synonyms: 5-[3-(Trifluoromethyl)phenyl]-1,3-oxazole 97%; 5-[3-(Trifluoromethyl)phenyl]oxazole; 5-(3-(Trifluoromethyl)phenyl)oxazole

Database IDs

• CAS Number: 175205-48-8
• MDL Number: MFCD00085180
• PubChem SID: 160971559
• PubChem CID: 2777664

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3602064
• LogD (pH = 7.4): 2.360212
• Log P: 2.360212
• Molar Refractivity: 47.7548 cm^3
• Polarizability: 18.336044 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 78°C/0.6mm

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%