dimethyl [4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phosphonate

• ChemBase ID: 797145
• Molecular Formular: C14H22BO5P
• Molecular Mass: 312.106241
• Monoisotopic Mass: 312.12979083
• SMILES: P(=O)(OC)(OC)c1ccc(cc1)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: COP(=O)(c1ccc(cc1)B1OC(C(O1)(C)C)(C)C)OC
• InChI: InChI=1S/C14H22BO5P/c1-13(2)14(3,4)20-15(19-13)11-7-9-12(10-8-11)21(16,17-5)18-6/h7-10H,1-6H3
• InChIKey: CUAVYPNLRRVECY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl [4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phosphonate
• IUPAC Traditional name: dimethyl 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenylphosphonate
• Synonyms: DiMethyl (4-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)phenyl)phosphonate

Database IDs

• CAS Number: 852204-67-2

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.788
• LogD (pH = 7.4): 3.788
• Log P: 3.788
• Molar Refractivity: 75.8661 cm^3
• Polarizability: 32.337055 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%