(2-formyl-4-methoxyphenyl)boronic acid

• ChemBase ID: 6670
• Molecular Formular: C8H9BO4
• Molecular Mass: 179.96566
• Monoisotopic Mass: 180.05938917
• SMILES: c1(c(cc(cc1)OC)C=O)B(O)O
• Canonical SMILES: O=Cc1cc(OC)ccc1B(O)O
• InChI: InChI=1S/C8H9BO4/c1-13-7-2-3-8(9(11)12)6(4-7)5-10/h2-5,11-12H,1H3
• InChIKey: ZSSNGMFKYFBOAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-formyl-4-methoxyphenyl)boronic acid
• IUPAC Traditional name: 2-formyl-4-methoxyphenylboronic acid
• Synonyms: 2-Formyl-4-methoxyphenylboronic acid; 2-Formyl-4-methoxybenzeneboronic acid; 4-Methoxy-2-formylphenylboronic acid; 2-FORMYL-4-METHOXYPHENYLBORONIC ACID; 4-甲氧基-2-甲酰基苯硼酸

Database IDs

• CAS Number: 139962-95-1
• MDL Number: MFCD01319043
• PubChem SID: 160969977
• PubChem CID: 2734365

CALCULATED PROPERTIES

• Acid pKa: 8.4910145
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0621593
• LogD (pH = 7.4): 1.0289114
• Log P: 1.0626
• Molar Refractivity: 43.6507 cm^3
• Polarizability: 17.972044 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166-170 °C

Safety Information

• Storage Warning: Irritant; IRRITANT, KEEP COLD
• German water hazard class: 3
• TSCA Listed: false
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C8H9BO4

DETAILS

Sigma Aldrich - 717649

Packaging
1, 5 g in glass bottle