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

• ChemBase ID: 288396
• Molecular Formular: C9H11BO4
• Molecular Mass: 193.99224
• Monoisotopic Mass: 194.07503923
• SMILES: O=C(OC)Cc1ccc(B(O)O)cc1
• Canonical SMILES: COC(=O)Cc1ccc(cc1)B(O)O
• InChI: InChI=1S/C9H11BO4/c1-14-9(11)6-7-2-4-8(5-3-7)10(12)13/h2-5,12-13H,6H2,1H3
• InChIKey: CKXOGMXYISAZGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(2-methoxy-2-oxoethyl)phenyl]boronic acid
• IUPAC Traditional name: 4-(2-methoxy-2-oxoethyl)phenylboronic acid
• Synonyms: (4-(2-Methoxy-2-oxoethyl)phenyl)boronic acid

Database IDs

• CAS Number: 454185-96-7
• MDL Number: MFCD09997796
• PubChem SID: 180673927
• PubChem CID: 11264019

CALCULATED PROPERTIES

• Acid pKa: 8.750679
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3021575
• LogD (pH = 7.4): 1.2835518
• Log P: 1.3024
• Molar Refractivity: 46.6802 cm^3
• Polarizability: 19.835957 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%