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

• ChemBase ID: 291090
• Molecular Formular: C13H17BF2O3
• Molecular Mass: 270.0800864
• Monoisotopic Mass: 270.12388124
• SMILES: CC1(C)C(C)(C)OB(c2ccccc2OC(F)F)O1
• Canonical SMILES: FC(Oc1ccccc1B1OC(C(O1)(C)C)(C)C)F
• InChI: InChI=1S/C13H17BF2O3/c1-12(2)13(3,4)19-14(18-12)9-7-5-6-8-10(9)17-11(15)16/h5-8,11H,1-4H3
• InChIKey: ZIBYFIJKYIKOEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 960067-33-8
• MDL Number: MFCD16996403
• PubChem SID: 180676621
• PubChem CID: 53216768

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: 25.98551 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%