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

• ChemBase ID: 810309
• Molecular Formular: C14H19BO5
• Molecular Mass: 278.10866
• Monoisotopic Mass: 278.13255411
• SMILES: c1(C(=O)OC)cc(c(cc1)O)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: COC(=O)c1ccc(c(c1)B1OC(C(O1)(C)C)(C)C)O
• InChI: InChI=1S/C14H19BO5/c1-13(2)14(3,4)20-15(19-13)10-8-9(12(17)18-5)6-7-11(10)16/h6-8,16H,1-5H3
• InChIKey: HBGFOXSEQMZATI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-hydroxy-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
• IUPAC Traditional name: methyl 4-hydroxy-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
• Synonyms: 4-HYDROXY-3-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-BENZOIC ACID METHYL ESTER

Database IDs

• CAS Number: 1345014-21-2

CALCULATED PROPERTIES

• Acid pKa: 7.425409
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.758487
• LogD (pH = 7.4): 3.4761572
• Log P: 3.7636
• Molar Refractivity: 69.7193 cm^3
• Polarizability: 29.041515 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%