3-methoxy-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid

• ChemBase ID: 291401
• Molecular Formular: C14H19BO5
• Molecular Mass: 278.10866
• Monoisotopic Mass: 278.13255411
• SMILES: O=C(O)c1cc(B2OC(C)(C)C(C)(C)O2)cc(OC)c1
• Canonical SMILES: COc1cc(cc(c1)C(=O)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(16)17)7-11(8-10)18-5/h6-8H,1-5H3,(H,16,17)
• InChIKey: ZEDIRMKDJWTATP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
• IUPAC Traditional name: 3-methoxy-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
• Synonyms: 3-Methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid

Database IDs

• CAS Number: 936728-20-0
• MDL Number: MFCD12546609
• PubChem SID: 180676932
• PubChem CID: 46739704

CALCULATED PROPERTIES

• Acid pKa: 3.7271776
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3888438
• LogD (pH = 7.4): -0.21235523
• Log P: 3.1636
• Molar Refractivity: 69.4325 cm^3
• Polarizability: 28.862709 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%