(4-ethoxy-2,6-dimethylphenyl)boronic acid

• ChemBase ID: 32851
• Molecular Formular: C10H15BO3
• Molecular Mass: 194.0353
• Monoisotopic Mass: 194.11142474
• SMILES: c1(c(cc(cc1C)OCC)C)B(O)O
• Canonical SMILES: CCOc1cc(C)c(c(c1)C)B(O)O
• InChI: InChI=1S/C10H15BO3/c1-4-14-9-5-7(2)10(11(12)13)8(3)6-9/h5-6,12-13H,4H2,1-3H3
• InChIKey: GXRDZDWVEGEKPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-ethoxy-2,6-dimethylphenyl)boronic acid
• IUPAC Traditional name: 4-ethoxy-2,6-dimethylphenylboronic acid
• Synonyms: 4-Ethoxy-2,6-dimethylphenylboronic acid

Database IDs

• MDL Number: MFCD12026736
• PubChem SID: 160996158
• PubChem CID: 44558123

CALCULATED PROPERTIES

• Acid pKa: 9.017122
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6638687
• LogD (pH = 7.4): 2.6536932
• Log P: 2.664
• Molar Refractivity: 51.8977 cm^3
• Polarizability: 21.420092 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false