(2-formyl-4,5-dimethoxyphenyl)boronic acid

• ChemBase ID: 292006
• Molecular Formular: C9H11BO5
• Molecular Mass: 209.99164
• Monoisotopic Mass: 210.06995385
• SMILES: COc1c(OC)cc(C=O)c(B(O)O)c1
• Canonical SMILES: COc1cc(C=O)c(cc1OC)B(O)O
• InChI: InChI=1S/C9H11BO5/c1-14-8-3-6(5-11)7(10(12)13)4-9(8)15-2/h3-5,12-13H,1-2H3
• InChIKey: YCKBAZGRLLTFEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-formyl-4,5-dimethoxyphenyl)boronic acid
• IUPAC Traditional name: 2-formyl-4,5-dimethoxyphenylboronic acid
• Synonyms: (2-Formyl-4,5-dimethoxyphenyl)boronic acid

Database IDs

• CAS Number: 1005346-96-2
• MDL Number: MFCD16660278
• PubChem SID: 180677537
• PubChem CID: 24773488

CALCULATED PROPERTIES

• Acid pKa: 8.3865
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8093394
• LogD (pH = 7.4): 0.7674776
• Log P: 0.8099
• Molar Refractivity: 50.1139 cm^3
• Polarizability: 20.519714 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%