(4-formyl-2,6-dimethoxyphenyl)boronic acid

• ChemBase ID: 91477
• Molecular Formular: C9H11BO5
• Molecular Mass: 209.99164
• Monoisotopic Mass: 210.06995385
• SMILES: O=Cc1cc(c(c(c1)OC)B(O)O)OC
• Canonical SMILES: COc1cc(C=O)cc(c1B(O)O)OC
• InChI: InChI=1S/C9H11BO5/c1-14-7-3-6(5-11)4-8(15-2)9(7)10(12)13/h3-5,12-13H,1-2H3
• InChIKey: SNAHFCPYLSJIAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-formyl-2,6-dimethoxyphenyl)boronic acid
• IUPAC Traditional name: 4-formyl-2,6-dimethoxyphenylboronic acid
• Synonyms: 2,6-Dimethoxy-4-formylbenzeneboronic acid; 2,6-DIMETHOXY-4-FORMYLPHENYLBORONIC ACID

Database IDs

• CAS Number: 1256355-34-6
• MDL Number: MFCD04039020
• PubChem SID: 162078176
• PubChem CID: 4198741

CALCULATED PROPERTIES

• Acid pKa: 7.967441
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.80843025
• LogD (pH = 7.4): 0.7062561
• Log P: 0.8099
• Molar Refractivity: 50.1139 cm^3
• Polarizability: 20.521488 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%