[4-(1-ethoxyethyl)phenyl]boronic acid

• ChemBase ID: 58743
• Molecular Formular: C10H15BO3
• Molecular Mass: 194.0353
• Monoisotopic Mass: 194.11142474
• SMILES: B(c1ccc(cc1)C(OCC)C)(O)O
• Canonical SMILES: CCOC(c1ccc(cc1)B(O)O)C
• InChI: InChI=1S/C10H15BO3/c1-3-14-8(2)9-4-6-10(7-5-9)11(12)13/h4-8,12-13H,3H2,1-2H3
• InChIKey: OUASAVPZGSGDFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(1-ethoxyethyl)phenyl]boronic acid
• IUPAC Traditional name: 4-(1-ethoxyethyl)phenylboronic acid
• Synonyms: [4-(1-Ethoxyethyl)phenyl]boronic acid

Database IDs

• MDL Number: MFCD08059887
• PubChem SID: 162063506
• PubChem CID: 45791079

CALCULATED PROPERTIES

• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 8.745842
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1381547
• LogD (pH = 7.4): 2.1193454
• Log P: 2.1384
• Molar Refractivity: 51.338 cm^3
• Polarizability: 21.582958 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false