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

• ChemBase ID: 75146
• Molecular Formular: C17H25BO5
• Molecular Mass: 320.1884
• Monoisotopic Mass: 320.1795043
• SMILES: B1(c2cc(ccc2)OC(=O)OC(C)(C)C)OC(C)(C)C(O1)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Oc1cccc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C17H25BO5/c1-15(2,3)21-14(19)20-13-10-8-9-12(11-13)18-22-16(4,5)17(6,7)23-18/h8-11H,1-7H3
• InChIKey: UPAKXEPDVAHKPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl carbonate
• IUPAC Traditional name: tert-butyl 3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl carbonate
• Synonyms: tert-Butyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl carbonate; tert-Butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenylcarbonate; 3-(tert-Butoxycarbonyloxy)phenylboronic acid pinacol ester; 3-(4,4,5,5-四甲基-1,3,2-二氧硼戊环-2-基)苯基碳酸叔丁酯; 3-(叔丁氧羰氧基)苯硼酸频哪醇酯

Database IDs

• CAS Number: 480438-74-2
• MDL Number: MFCD03427273
• PubChem SID: 24880259; 162040064
• PubChem CID: 2773955

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.8584
• LogD (pH = 7.4): 4.8584
• Log P: 4.8584
• Molar Refractivity: 82.2747 cm^3
• Polarizability: 34.644287 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84-88 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: C6H4OCOOC(CH3)3C2BO2(CH3)4

DETAILS

Sigma Aldrich - 565822

Packaging
1, 5 g in glass bottle