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

• ChemBase ID: 75145
• Molecular Formular: C17H25BO5
• Molecular Mass: 320.1884
• Monoisotopic Mass: 320.1795043
• SMILES: B1(c2c(cccc2)OC(=O)OC(C)(C)C)OC(C)(C)C(O1)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Oc1ccccc1B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C17H25BO5/c1-15(2,3)21-14(19)20-13-11-9-8-10-12(13)18-22-16(4,5)17(6,7)23-18/h8-11H,1-7H3
• InChIKey: JWSZKSKLMRKJHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl carbonate
• IUPAC Traditional name: tert-butyl 2-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl carbonate
• Synonyms: (2-tert-Butoxycarboxy)benzeneboronic acid, pinacol ester; tert-Butyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl carbonate; tert-Butyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenylcarbonate; tert-Butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl carbonate; 2-(tert-Butoxycarbonyloxy)phenylboronic acid pinacol ester; 2-(tert-Butoxycarboxyphenyl)boronic acid pinacol ester; 2-(tert-Butoxycarboxy)benzeneboronic acid pinacol ester; 2-(4,4,5,5-四甲基-1,3,2-二氧杂硼烷-2-基)苯基碳酸叔丁酯; 叔丁基-2-(4,4,5,5-四甲基-1,3,2-二氧杂硼烷-2-基)苯基碳酸酯; 2-(叔丁氧基羰基氧)苯基硼酸频哪醇酯; 2-(叔丁氧基羰氧基)苯硼酸频哪酯

Database IDs

• CAS Number: 480424-71-3
• MDL Number: MFCD03453657
• PubChem SID: 24880536; 162040063
• PubChem CID: 2773953

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: 34.646694 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71-73°C; 71-73°C; 73-77 °C(lit.)

Safety Information

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

Product Information

• Purity: 95%; 97%
• Linear Formula: (CH3)3COCOOC6H4BO2C2(CH3)4

DETAILS

Sigma Aldrich - 570222

Packaging
1 g in glass bottle