(4-formyl-3-methoxyphenyl)boronic acid

• ChemBase ID: 292062
• Molecular Formular: C8H9BO4
• Molecular Mass: 179.96566
• Monoisotopic Mass: 180.05938917
• SMILES: COc1cc(B(O)O)ccc1C=O
• Canonical SMILES: COc1cc(ccc1C=O)B(O)O
• InChI: InChI=1S/C8H9BO4/c1-13-8-4-7(9(11)12)3-2-6(8)5-10/h2-5,11-12H,1H3
• InChIKey: LZVMUJGTTXMMTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-formyl-3-methoxyphenyl)boronic acid
• IUPAC Traditional name: 4-formyl-3-methoxyphenylboronic acid
• Synonyms: (4-Formyl-3-methoxyphenyl)boronic acid; 4-FORMYL-3-METHOXYPHENYLBORONIC ACID

Database IDs

• CAS Number: 815620-00-9
• MDL Number: MFCD10697427
• PubChem SID: 180677593
• PubChem CID: 53216721

CALCULATED PROPERTIES

• Acid pKa: 8.507859
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.062176
• LogD (pH = 7.4): 1.0301476
• Log P: 1.0626
• Molar Refractivity: 43.6507 cm^3
• Polarizability: 17.972939 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%