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

• ChemBase ID: 804072
• Molecular Formular: C13H15BF4O2
• Molecular Mass: 290.0616128
• Monoisotopic Mass: 290.110123
• SMILES: CC1(C)OB(OC1(C)C)c1cc(c(cc1)C(F)(F)F)F
• Canonical SMILES: Fc1cc(ccc1C(F)(F)F)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H15BF4O2/c1-11(2)12(3,4)20-14(19-11)8-5-6-9(10(15)7-8)13(16,17)18/h5-7H,1-4H3
• InChIKey: FPCSARGPMNDYAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-fluoro-4-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-[3-fluoro-4-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 3-FLUORO-4-(TRIFLUOROMETHYL)PHENYLBORONIC ACID PINACOL ESTER

Database IDs

• CAS Number: 445303-67-3

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: 24.865614 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%