tert-butyl 3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

• ChemBase ID: 64288
• Molecular Formular: C17H25BO4
• Molecular Mass: 304.189
• Monoisotopic Mass: 304.18458968
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cc(C(=O)OC(C)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)B1OC(C(O1)(C)C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C17H25BO4/c1-15(2,3)20-14(19)12-9-8-10-13(11-12)18-21-16(4,5)17(6,7)22-18/h8-11H,1-7H3
• InChIKey: VOLNBIZKQGSQMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
• IUPAC Traditional name: tert-butyl 3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
• Synonyms: 3-(t-Butoxycarbonyl)phenylboronic acid pinacol ester; TERT-BUTYL 3-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)BENZOATE

Database IDs

• CAS Number: 903895-48-7
• MDL Number: MFCD03453057
• PubChem SID: 162030027
• PubChem CID: 3822087

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.8818
• LogD (pH = 7.4): 4.8818
• Log P: 4.8818
• Molar Refractivity: 81.544 cm^3
• Polarizability: 33.940655 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%