(2-formyl-5-methoxyphenyl)boronic acid

• ChemBase ID: 6671
• Molecular Formular: C8H9BO4
• Molecular Mass: 179.96566
• Monoisotopic Mass: 180.05938917
• SMILES: c1(ccc(c(c1)B(O)O)C=O)OC
• Canonical SMILES: COc1ccc(c(c1)B(O)O)C=O
• InChI: InChI=1S/C8H9BO4/c1-13-7-3-2-6(5-10)8(4-7)9(11)12/h2-5,11-12H,1H3
• InChIKey: YISYHZMNRATPRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-formyl-5-methoxyphenyl)boronic acid
• IUPAC Traditional name: 2-formyl-5-methoxyphenylboronic acid
• Synonyms: 5-Methoxy-2-formylphenylboronic acid; 2-formyl-5-methoxyphenylboronic acid; 2-Formyl-5-methoxybenzeneboronic acid

Database IDs

• CAS Number: 40138-18-9
• MDL Number: MFCD03001335
• PubChem SID: 160969978
• PubChem CID: 2734366

CALCULATED PROPERTIES

• Acid pKa: 8.258658
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0618477
• LogD (pH = 7.4): 1.0065547
• Log P: 1.0626
• Molar Refractivity: 43.6507 cm^3
• Polarizability: 17.971817 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant; IRRITANT, KEEP COLD
• TSCA Listed: false

Product Information

• Purity: 97%; 98%