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

• ChemBase ID: 804071
• Molecular Formular: C13H17BF2O3
• Molecular Mass: 270.0800864
• Monoisotopic Mass: 270.12388124
• SMILES: CC1(C)OB(OC1(C)C)c1ccc(cc1)OC(F)F
• Canonical SMILES: FC(Oc1ccc(cc1)B1OC(C(O1)(C)C)(C)C)F
• InChI: InChI=1S/C13H17BF2O3/c1-12(2)13(3,4)19-14(18-12)9-5-7-10(8-6-9)17-11(15)16/h5-8,11H,1-4H3
• InChIKey: BPFSJXBWEVRJFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(difluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-[4-(difluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 4-DIFLUOROMETHOXYPHENYLBORONIC ACID PINACOL ESTER

Database IDs

• CAS Number: 887757-48-4

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.5019
• LogD (pH = 7.4): 4.5019
• Log P: 4.5019
• Molar Refractivity: 62.1852 cm^3
• Polarizability: 25.983307 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%