(4-ethoxy-3-methylphenyl)boronic acid

• ChemBase ID: 32855
• Molecular Formular: C9H13BO3
• Molecular Mass: 180.00872
• Monoisotopic Mass: 180.09577468
• SMILES: c1(cc(c(cc1)OCC)C)B(O)O
• Canonical SMILES: CCOc1ccc(cc1C)B(O)O
• InChI: InChI=1S/C9H13BO3/c1-3-13-9-5-4-8(10(11)12)6-7(9)2/h4-6,11-12H,3H2,1-2H3
• InChIKey: GAFSYSHEDOIUSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-ethoxy-3-methylphenyl)boronic acid
• IUPAC Traditional name: 4-ethoxy-3-methylphenylboronic acid
• Synonyms: 4-Ethoxy-3-methylphenylboronic acid; 4-Ethoxy-3-methylbenzeneboronic acid 97%

Database IDs

• CAS Number: 850568-08-0
• MDL Number: MFCD06659870
• PubChem SID: 160996162
• PubChem CID: 3343227

CALCULATED PROPERTIES

• Acid pKa: 8.898969
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1966276
• LogD (pH = 7.4): 2.1833203
• Log P: 2.1968
• Molar Refractivity: 46.8565 cm^3
• Polarizability: 19.655323 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168-172°C

Safety Information

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

Product Information

• Purity: 98%