(4-formyl-2-methylphenyl)boronic acid

• ChemBase ID: 804040
• Molecular Formular: C8H9BO3
• Molecular Mass: 163.96626
• Monoisotopic Mass: 164.06447455
• SMILES: B(O)(O)c1c(cc(cc1)C=O)C
• Canonical SMILES: O=Cc1ccc(c(c1)C)B(O)O
• InChI: InChI=1S/C8H9BO3/c1-6-4-7(5-10)2-3-8(6)9(11)12/h2-5,11-12H,1H3
• InChIKey: ORHODDYPZMCLBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-formyl-2-methylphenyl)boronic acid
• IUPAC Traditional name: 4-formyl-2-methylphenylboronic acid
• Synonyms: 4-FORMYL-2-METHYLPHENYLBORONIC ACID

Database IDs

• CAS Number: 156428-81-8

CALCULATED PROPERTIES

• Acid pKa: 8.651781
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7821956
• LogD (pH = 7.4): 1.7589592
• Log P: 1.7825
• Molar Refractivity: 42.2287 cm^3
• Polarizability: 17.194805 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%