1-(tert-butoxy)-4-ethenyl-2,3,5,6-tetrafluorobenzene

• ChemBase ID: 11866
• Molecular Formular: C12H12F4O
• Molecular Mass: 248.2166928
• Monoisotopic Mass: 248.08242788
• SMILES: C=Cc1c(c(c(c(c1F)F)OC(C)(C)C)F)F
• Canonical SMILES: C=Cc1c(F)c(F)c(c(c1F)F)OC(C)(C)C
• InChI: InChI=1S/C12H12F4O/c1-5-6-7(13)9(15)11(10(16)8(6)14)17-12(2,3)4/h5H,1H2,2-4H3
• InChIKey: QRKPOBGCHDVVRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(tert-butoxy)-4-ethenyl-2,3,5,6-tetrafluorobenzene
• IUPAC Traditional name: 1-(tert-butoxy)-4-ethenyl-2,3,5,6-tetrafluorobenzene
• Synonyms: 4-(tert-Butoxy)-2,3,5,6-tetrafluorostyrene; 4-(tert-Butoxy)-2,3,5,6-tetrafluorostyrene 97%

Database IDs

• CAS Number: 343305-41-9
• MDL Number: MFCD04038273
• PubChem SID: 160975173
• PubChem CID: 2782279

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.177044
• LogD (pH = 7.4): 4.177044
• Log P: 4.177044
• Molar Refractivity: 56.8787 cm^3
• Polarizability: 20.81564 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 98%