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

• ChemBase ID: 75877
• Molecular Formular: C19H23BO3
• Molecular Mass: 310.19512
• Monoisotopic Mass: 310.174025
• SMILES: O1B(c2cccc(c2)COc2ccccc2)OC(C1(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cccc(c1)COc1ccccc1
• InChI: InChI=1S/C19H23BO3/c1-18(2)19(3,4)23-20(22-18)16-10-8-9-15(13-16)14-21-17-11-6-5-7-12-17/h5-13H,14H2,1-4H3
• InChIKey: AFDZGEOQKHIWKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5-tetramethyl-2-[3-(phenoxymethyl)phenyl]-1,3,2-dioxaborolane
• IUPAC Traditional name: 4,4,5,5-tetramethyl-2-[3-(phenoxymethyl)phenyl]-1,3,2-dioxaborolane
• Synonyms: 4,4,5,5-tetramethyl-2-[3-(phenoxymethyl)phenyl]-1,3,2-dioxaborolane; 4,4,5,5-Tetramethyl-2-[3-(phenoxymethyl)phenyl]-1,3,2-dioxaborolane; 3-(Phenoxymethyl)benzeneboronic acid, pinacol ester

Database IDs

• CAS Number: 912569-68-7
• MDL Number: MFCD09065022
• PubChem SID: 162040795
• PubChem CID: 24229702

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: 36.128277 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 76.5-77.5°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%