[4-(2-methoxy-2-oxoethoxy)phenyl]boronic acid

• ChemBase ID: 90120
• Molecular Formular: C9H11BO5
• Molecular Mass: 209.99164
• Monoisotopic Mass: 210.06995385
• SMILES: O(c1ccc(cc1)B(O)O)CC(=O)OC
• Canonical SMILES: COC(=O)COc1ccc(cc1)B(O)O
• InChI: InChI=1S/C9H11BO5/c1-14-9(11)6-15-8-4-2-7(3-5-8)10(12)13/h2-5,12-13H,6H2,1H3
• InChIKey: PPRYMJXGSLSVJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(2-methoxy-2-oxoethoxy)phenyl]boronic acid
• IUPAC Traditional name: 4-(2-methoxy-2-oxoethoxy)phenylboronic acid
• Synonyms: Methyl 2-(4-boronophenoxy)acetate; 4-(2-Methoxy-2-oxoethoxy)benzeneboronic acid

Database IDs

• CAS Number: 957063-00-2
• PubChem SID: 162076975
• PubChem CID: 44119587

CALCULATED PROPERTIES

• Acid pKa: 8.871284
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9604163
• LogD (pH = 7.4): 0.9462476
• Log P: 0.9606
• Molar Refractivity: 47.9204 cm^3
• Polarizability: 20.551039 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant