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

• ChemBase ID: 288577
• Molecular Formular: C13H15BF4O2
• Molecular Mass: 290.0616128
• Monoisotopic Mass: 290.110123
• SMILES: CC1(C)C(C)(C)OB(c2ccc(C(F)(F)F)cc2F)O1
• Canonical SMILES: Fc1cc(ccc1B1OC(C(O1)(C)C)(C)C)C(F)(F)F
• InChI: InChI=1S/C13H15BF4O2/c1-11(2)12(3,4)20-14(19-11)9-6-5-8(7-10(9)15)13(16,17)18/h5-7H,1-4H3
• InChIKey: ZXEYGQNXUCXTBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1073353-68-0
• MDL Number: MFCD08458187
• PubChem SID: 180674108
• PubChem CID: 17750248

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.9227
• LogD (pH = 7.4): 4.9227
• Log P: 4.9227
• Molar Refractivity: 61.9032 cm^3
• Polarizability: 24.867662 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%