2-[3-(trifluoromethyl)phenoxymethyl]oxirane

• ChemBase ID: 263739
• Molecular Formular: C10H9F3O2
• Molecular Mass: 218.1724696
• Monoisotopic Mass: 218.05546419
• SMILES: C(c1cc(OCC2OC2)ccc1)(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)OCC1CO1)(F)F
• InChI: InChI=1S/C10H9F3O2/c11-10(12,13)7-2-1-3-8(4-7)14-5-9-6-15-9/h1-4,9H,5-6H2
• InChIKey: NBXFAQFMTDGEQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(trifluoromethyl)phenoxymethyl]oxirane
• IUPAC Traditional name: 2-[3-(trifluoromethyl)phenoxymethyl]oxirane
• Synonyms: 2-[3-(trifluoromethyl)phenoxymethyl]oxirane

Database IDs

• MDL Number: MFCD11131173
• PubChem SID: 164319649
• PubChem CID: 328877

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5346897
• LogD (pH = 7.4): 2.5346897
• Log P: 2.5346897
• Molar Refractivity: 47.2396 cm^3
• Polarizability: 17.731974 Å^3
• Polar Surface Area: 21.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.756

Product Information

• Purity: 95%