(2-formyl-5-methylphenyl)boronic acid

• ChemBase ID: 32748
• Molecular Formular: C8H9BO3
• Molecular Mass: 163.96626
• Monoisotopic Mass: 164.06447455
• SMILES: c1(c(ccc(c1)C)C=O)B(O)O
• Canonical SMILES: O=Cc1ccc(cc1B(O)O)C
• InChI: InChI=1S/C8H9BO3/c1-6-2-3-7(5-10)8(4-6)9(11)12/h2-5,11-12H,1H3
• InChIKey: MMKCZTKFYDEERR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-formyl-5-methylphenyl)boronic acid
• IUPAC Traditional name: 2-formyl-5-methylphenylboronic acid
• Synonyms: 2-Formyl-5-methylbenzeneboronic acid; 2-Formyl-5-methylphenylboronic acid

Database IDs

• CAS Number: 40138-17-8
• MDL Number: MFCD01319009
• PubChem SID: 160996055
• PubChem CID: 3725157

CALCULATED PROPERTIES

• Acid pKa: 8.381692
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7819332
• LogD (pH = 7.4): 1.7396284
• Log P: 1.7825
• Molar Refractivity: 42.2287 cm^3
• Polarizability: 17.195305 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 98%