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

• ChemBase ID: 810312
• Molecular Formular: C15H21BO5
• Molecular Mass: 292.13524
• Monoisotopic Mass: 292.14820417
• SMILES: CC1(C)OB(OC1(C)C)c1c(ccc(c1)C(=O)OC)OC
• Canonical SMILES: COC(=O)c1ccc(c(c1)B1OC(C(O1)(C)C)(C)C)OC
• InChI: InChI=1S/C15H21BO5/c1-14(2)15(3,4)21-16(20-14)11-9-10(13(17)19-6)7-8-12(11)18-5/h7-9H,1-6H3
• InChIKey: BFNCIPMAUSEQIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-methoxy-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
• IUPAC Traditional name: methyl 4-methoxy-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
• Synonyms: 2-METHOXY-5-METHOXYCARBONYLPHENYLBORONIC ACID, PINACOL ESTER

Database IDs

• CAS Number: 269410-10-8

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7953
• LogD (pH = 7.4): 3.7953
• Log P: 3.7953
• Molar Refractivity: 74.2016 cm^3
• Polarizability: 30.948307 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%