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

• ChemBase ID: 101396
• Molecular Formular: C19H23BO3
• Molecular Mass: 310.19512
• Monoisotopic Mass: 310.174025
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1c(COc2ccccc2)cccc1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccccc1COc1ccccc1
• InChI: InChI=1S/C19H23BO3/c1-18(2)19(3,4)23-20(22-18)17-13-9-8-10-15(17)14-21-16-11-6-5-7-12-16/h5-13H,14H2,1-4H3
• InChIKey: DTPMFYHICLWUGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 912569-55-2
• MDL Number: MFCD09064986
• PubChem SID: 162088831
• PubChem CID: 24229585

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.4243
• LogD (pH = 7.4): 5.4243
• Log P: 5.4243
• Molar Refractivity: 86.7889 cm^3
• Polarizability: 36.128727 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 97%