2-[2,3-difluoro-4-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase ID: 291095
• Molecular Formular: C13H14BF5O2
• Molecular Mass: 308.052076
• Monoisotopic Mass: 308.10070119
• SMILES: CC1(C)C(C)(C)OB(c2ccc(C(F)(F)F)c(F)c2F)O1
• Canonical SMILES: Fc1c(ccc(c1F)C(F)(F)F)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H14BF5O2/c1-11(2)12(3,4)21-14(20-11)8-6-5-7(13(17,18)19)9(15)10(8)16/h5-6H,1-4H3
• InChIKey: WFOAWDLTKGEVOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2,3-difluoro-4-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-[2,3-difluoro-4-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 2-(2,3-Difluoro-4-(trifluoromethyl)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Database IDs

• CAS Number: 881402-15-9
• MDL Number: MFCD18434440
• PubChem SID: 180676626
• PubChem CID: 53216808

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.0622
• LogD (pH = 7.4): 5.0622
• Log P: 5.0622
• Molar Refractivity: 62.1196 cm^3
• Polarizability: 24.726704 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%