(4-ethoxy-2,5-dimethylphenyl)boronic acid

• ChemBase ID: 32605
• Molecular Formular: C10H15BO3
• Molecular Mass: 194.0353
• Monoisotopic Mass: 194.11142474
• SMILES: c1(c(cc(c(c1)C)OCC)C)B(O)O
• Canonical SMILES: CCOc1cc(C)c(cc1C)B(O)O
• InChI: InChI=1S/C10H15BO3/c1-4-14-10-6-7(2)9(11(12)13)5-8(10)3/h5-6,12-13H,4H2,1-3H3
• InChIKey: LCSUJJZAQIIJTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-ethoxy-2,5-dimethylphenyl)boronic acid
• IUPAC Traditional name: 4-ethoxy-2,5-dimethylphenylboronic acid
• Synonyms: 2,5-Dimethyl-4-ethoxyphenylboronic acid

Database IDs

• MDL Number: MFCD12026704
• PubChem SID: 160995912
• PubChem CID: 44558120

CALCULATED PROPERTIES

• Acid pKa: 8.962719
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6638513
• LogD (pH = 7.4): 2.6523361
• Log P: 2.664
• Molar Refractivity: 51.8977 cm^3
• Polarizability: 21.419853 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