4,4,5,5-tetramethyl-2-(3-phenoxyphenyl)-1,3,2-dioxaborolane

• ChemBase ID: 796184
• Molecular Formular: C18H21BO3
• Molecular Mass: 296.16854
• Monoisotopic Mass: 296.15837493
• SMILES: O1B(OC(C1(C)C)(C)C)c1cc(ccc1)Oc1ccccc1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C18H21BO3/c1-17(2)18(3,4)22-19(21-17)14-9-8-12-16(13-14)20-15-10-6-5-7-11-15/h5-13H,1-4H3
• InChIKey: TUDMWVDLOSLEPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5-tetramethyl-2-(3-phenoxyphenyl)-1,3,2-dioxaborolane
• IUPAC Traditional name: 4,4,5,5-tetramethyl-2-(3-phenoxyphenyl)-1,3,2-dioxaborolane
• Synonyms: 4,4,5,5-TetraMethyl-2-(3-phenoxyphenyl)-1,3,2-dioxaborolane

Database IDs

• CAS Number: 864772-18-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.3294
• LogD (pH = 7.4): 5.3294
• Log P: 5.3294
• Molar Refractivity: 81.9539 cm^3
• Polarizability: 34.34599 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%