(3-methoxy-2,4-dimethylphenyl)boronic acid

• ChemBase ID: 77148
• Molecular Formular: C9H13BO3
• Molecular Mass: 180.00872
• Monoisotopic Mass: 180.09577468
• SMILES: O(c1c(ccc(c1C)B(O)O)C)C
• Canonical SMILES: COc1c(C)ccc(c1C)B(O)O
• InChI: InChI=1S/C9H13BO3/c1-6-4-5-8(10(11)12)7(2)9(6)13-3/h4-5,11-12H,1-3H3
• InChIKey: CWWBCRWPSXQKDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-methoxy-2,4-dimethylphenyl)boronic acid
• IUPAC Traditional name: 3-methoxy-2,4-dimethylphenylboronic acid
• Synonyms: 2,4-Dimethyl-3-methoxybenzeneboronic acid

Database IDs

• MDL Number: MFCD06796323
• PubChem SID: 162042022
• PubChem CID: 44118739

CALCULATED PROPERTIES

• Acid pKa: 8.8533945
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3213086
• LogD (pH = 7.4): 2.306554
• Log P: 2.3215
• Molar Refractivity: 47.1491 cm^3
• Polarizability: 19.580776 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%