3-bromo-5-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole

• ChemBase ID: 64805
• Molecular Formular: C10H7BrF3NO
• Molecular Mass: 294.0678896
• Monoisotopic Mass: 292.96631051
• SMILES: C1(=NOC(C1)c1c(cccc1)C(F)(F)F)Br
• Canonical SMILES: BrC1=NOC(C1)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C10H7BrF3NO/c11-9-5-8(16-15-9)6-3-1-2-4-7(6)10(12,13)14/h1-4,8H,5H2
• InChIKey: DDFCJTGGZWNOMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole
• IUPAC Traditional name: 3-bromo-5-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole
• Synonyms: 3-Bromo-5-(2-trifluoromethylphenyl)-4,5-dihydroisoxazole

Database IDs

• CAS Number: 1120215-04-4
• MDL Number: MFCD11707005
• PubChem SID: 162030544
• PubChem CID: 44118305

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4479067
• LogD (pH = 7.4): 3.4479077
• Log P: 3.4479077
• Molar Refractivity: 55.8019 cm^3
• Polarizability: 20.794638 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%