[3,4-bis(methoxycarbonyl)phenyl]boronic acid

• ChemBase ID: 290697
• Molecular Formular: C10H11BO6
• Molecular Mass: 238.00174
• Monoisotopic Mass: 238.06486847
• SMILES: O=C(c1ccc(B(O)O)cc1C(=O)OC)OC
• Canonical SMILES: COC(=O)c1cc(ccc1C(=O)OC)B(O)O
• InChI: InChI=1S/C10H11BO6/c1-16-9(12)7-4-3-6(11(14)15)5-8(7)10(13)17-2/h3-5,14-15H,1-2H3
• InChIKey: SLHNUZKSZARZLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3,4-bis(methoxycarbonyl)phenyl]boronic acid
• IUPAC Traditional name: 3,4-bis(methoxycarbonyl)phenylboronic acid
• Synonyms: (3,4-Bis(methoxycarbonyl)phenyl)boronic acid

Database IDs

• CAS Number: 1072951-51-9
• PubChem SID: 180676228
• PubChem CID: 46739116

CALCULATED PROPERTIES

• Acid pKa: 8.362159
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9344071
• LogD (pH = 7.4): 1.8902552
• Log P: 1.935
• Molar Refractivity: 54.6541 cm^3
• Polarizability: 22.475868 Å^3
• Polar Surface Area: 93.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%