(4-ethoxy-3,5-dimethylphenyl)boronic acid

• ChemBase ID: 32764
• Molecular Formular: C10H15BO3
• Molecular Mass: 194.0353
• Monoisotopic Mass: 194.11142474
• SMILES: c1(cc(c(c(c1)C)OCC)C)B(O)O
• Canonical SMILES: CCOc1c(C)cc(cc1C)B(O)O
• InChI: InChI=1S/C10H15BO3/c1-4-14-10-7(2)5-9(11(12)13)6-8(10)3/h5-6,12-13H,4H2,1-3H3
• InChIKey: FMJASQDMWVBTOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-ethoxy-3,5-dimethylphenyl)boronic acid
• IUPAC Traditional name: 4-ethoxy-3,5-dimethylphenylboronic acid
• Synonyms: 3,5-Dimethyl-4-ethoxyphenylboronic acid; 4-Ethoxy-3,5-dimethylphenylboronic acid; 3,5-Dimethyl-4-ethoxybenzeneboronic acid 98%; 3,5-Dimethyl-4-ethoxyphenylboronic acid; 3,5-二甲基-4-乙氧基苯硼酸; 4-乙氧基-3,5-二甲基苯硼酸

Database IDs

• CAS Number: 850568-59-1
• MDL Number: MFCD02179463
• PubChem SID: 24881727; 160996071
• PubChem CID: 16217513

CALCULATED PROPERTIES

• Acid pKa: 8.918576
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6638353
• LogD (pH = 7.4): 2.6511066
• Log P: 2.664
• Molar Refractivity: 51.8977 cm^3
• Polarizability: 21.42036 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206-211 °C(lit.); 206-211°CC; 210-212°C

Safety Information

• Storage Warning: IRRITANT, KEEP COLD; Irritant/Keep Cold
• German water hazard class: 3
• TSCA Listed: false

Product Information

• Purity: 98%
• Linear Formula: (CH3)2C6H2OCH2CH3B(OH)2

DETAILS

Sigma Aldrich - 597945

Other Notes
Contains varying amounts of anhydride
Packaging
1, 10 g in glass bottle