methyl 3-hydroxy-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

• ChemBase ID: 291623
• Molecular Formular: C14H19BO5
• Molecular Mass: 278.10866
• Monoisotopic Mass: 278.13255411
• SMILES: O=C(OC)c1cc(B2OC(C)(C)C(C)(C)O2)cc(O)c1
• Canonical SMILES: COC(=O)c1cc(cc(c1)O)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H19BO5/c1-13(2)14(3,4)20-15(19-13)10-6-9(12(17)18-5)7-11(16)8-10/h6-8,16H,1-5H3
• InChIKey: CXTSTJMTRHANCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-hydroxy-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
• IUPAC Traditional name: methyl 3-hydroxy-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
• Synonyms: Methyl 3-hydroxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

Database IDs

• CAS Number: 1004294-79-4
• MDL Number: MFCD12546597
• PubChem SID: 180677154
• PubChem CID: 46739692

CALCULATED PROPERTIES

• Acid pKa: 8.465999
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7631319
• LogD (pH = 7.4): 3.727907
• Log P: 3.7636
• Molar Refractivity: 69.7193 cm^3
• Polarizability: 29.040253 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%