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

• ChemBase ID: 59095
• Molecular Formular: C9H13BO3
• Molecular Mass: 180.00872
• Monoisotopic Mass: 180.09577468
• SMILES: B(c1ccc(cc1)C(OC)C)(O)O
• Canonical SMILES: COC(c1ccc(cc1)B(O)O)C
• InChI: InChI=1S/C9H13BO3/c1-7(13-2)8-3-5-9(6-4-8)10(11)12/h3-7,11-12H,1-2H3
• InChIKey: MXJVIYUOJJYGRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 945723-15-9
• MDL Number: MFCD09864274
• PubChem SID: 162063858
• PubChem CID: 45791053

CALCULATED PROPERTIES

• Acid pKa: 8.745845
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7956549
• LogD (pH = 7.4): 1.7768455
• Log P: 1.7959
• Molar Refractivity: 46.5894 cm^3
• Polarizability: 19.741312 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