(3,5-diformylphenyl)boronic acid

• ChemBase ID: 151687
• Molecular Formular: C8H7BO4
• Molecular Mass: 177.94978
• Monoisotopic Mass: 178.0437391
• SMILES: B(c1cc(cc(c1)C=O)C=O)(O)O
• Canonical SMILES: O=Cc1cc(C=O)cc(c1)B(O)O
• InChI: InChI=1S/C8H7BO4/c10-4-6-1-7(5-11)3-8(2-6)9(12)13/h1-5,12-13H
• InChIKey: RIFBPKDFVPXQQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,5-diformylphenyl)boronic acid
• IUPAC Traditional name: 3,5-diformylphenylboronic acid
• Synonyms: 3,5-Diformylphenylboronic acid; 3,5-DIFORMYLPHENYLBORONIC ACID; 3,5-二甲酰基苯基硼酸

Database IDs

• CAS Number: 480424-62-2
• MDL Number: MFCD03701570
• PubChem SID: 162245837; 24880369
• PubChem CID: 4184755

CALCULATED PROPERTIES

• Acid pKa: 8.511962
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.99038
• LogD (pH = 7.4): 0.9586425
• Log P: 0.9908
• Molar Refractivity: 43.7715 cm^3
• Polarizability: 17.355547 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 255-259 °C (Dec.)(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Linear Formula: C6H3(CHO)2B(OH)2

DETAILS

Sigma Aldrich - 567485

Packaging
1, 5 g in glass bottle
Application
Reactant involved in:
• Studies of surface-tension of enzyme inhibitors1
• Synthesis of bacteriochlorins2
• Studies of the activation parameters for recomination reactions of intramolecular redical pairs3
• Reactivity studies with diethanolamine4
• Regioselective 15-bromination and functionalization of bacteriochlorins5
• Synthesis of multicomponent assemblies of boron-based dendritic nanostructures6