[2-methoxy-4-(methoxycarbonyl)phenyl]boronic acid

• ChemBase ID: 814335
• Molecular Formular: C9H11BO5
• Molecular Mass: 209.99164
• Monoisotopic Mass: 210.06995385
• SMILES: B(O)(O)c1c(cc(cc1)C(=O)OC)OC
• Canonical SMILES: COC(=O)c1ccc(c(c1)OC)B(O)O
• InChI: InChI=1S/C9H11BO5/c1-14-8-5-6(9(11)15-2)3-4-7(8)10(12)13/h3-5,12-13H,1-2H3
• InChIKey: SHLWOAANDCXUKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-methoxy-4-(methoxycarbonyl)phenyl]boronic acid
• IUPAC Traditional name: 2-methoxy-4-(methoxycarbonyl)phenylboronic acid
• Synonyms: 2-methoxy-4-(methoxycarbonyl)phenylboronic acid

Database IDs

• CAS Number: 849758-14-1

CALCULATED PROPERTIES

• Acid pKa: 8.193429
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5338259
• LogD (pH = 7.4): 1.4702097
• Log P: 1.5347
• Molar Refractivity: 49.092 cm^3
• Polarizability: 20.526493 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%