tert-butyl 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

• ChemBase ID: 88656
• Molecular Formular: C17H25BO4
• Molecular Mass: 304.189
• Monoisotopic Mass: 304.18458968
• SMILES: B1(c2ccc(cc2)C(=O)OC(C)(C)C)OC(C)(C)C(O1)(C)C
• Canonical SMILES: O=C(c1ccc(cc1)B1OC(C(O1)(C)C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C17H25BO4/c1-15(2,3)20-14(19)12-8-10-13(11-9-12)18-21-16(4,5)17(6,7)22-18/h8-11H,1-7H3
• InChIKey: GNXLDEFJAZGNCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
• IUPAC Traditional name: tert-butyl 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
• Synonyms: tert-Butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate; 4-(tert-Butoxycarbonyl)benzeneboronic acid, pinacol ester 97%; tert-Butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate; 4-(TERT-BUTOXYCARBONYL)PHENYLBORONIC ACID PINACOL ESTER

Database IDs

• CAS Number: 850568-72-8
• MDL Number: MFCD03453055
• PubChem SID: 162075577
• PubChem CID: 4376766

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: 33.941624 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128-132°C

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 97%; 98%