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

• ChemBase ID: 815331
• Molecular Formular: C18H27BO5
• Molecular Mass: 334.21498
• Monoisotopic Mass: 334.19515436
• SMILES: c1(C(=O)OC(C)(C)C)c(cc(cc1)OC)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: COc1ccc(c(c1)B1OC(C(O1)(C)C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C18H27BO5/c1-16(2,3)22-15(20)13-10-9-12(21-8)11-14(13)19-23-17(4,5)18(6,7)24-19/h9-11H,1-8H3
• InChIKey: IBZMEZMMBFOXHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-methoxy-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
• IUPAC Traditional name: tert-butyl 4-methoxy-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
• Synonyms: tert-butyl 4-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

Database IDs

• CAS Number: NONE

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.6291
• LogD (pH = 7.4): 4.6291
• Log P: 4.6291
• Molar Refractivity: 88.0072 cm^3
• Polarizability: 36.464443 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%