[4-(3-methoxy-3-oxoprop-1-en-1-yl)phenyl]boronic acid

• ChemBase ID: 74795
• Molecular Formular: C10H11BO4
• Molecular Mass: 206.00294
• Monoisotopic Mass: 206.07503923
• SMILES: O=C(/C=C/c1ccc(cc1)B(O)O)OC
• Canonical SMILES: COC(=O)/C=C/c1ccc(cc1)B(O)O
• InChI: InChI=1S/C10H11BO4/c1-15-10(12)7-4-8-2-5-9(6-3-8)11(13)14/h2-7,13-14H,1H3
• InChIKey: BIKAXBPCHWDATP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(3-methoxy-3-oxoprop-1-en-1-yl)phenyl]boronic acid; {4-[(1E)-3-methoxy-3-oxoprop-1-en-1-yl]phenyl}boronic acid
• IUPAC Traditional name: 4-(3-methoxy-3-oxoprop-1-en-1-yl)phenylboronic acid; 4-[(1E)-3-methoxy-3-oxoprop-1-en-1-yl]phenylboronic acid
• Synonyms: [4-(E-3-Methoxy-3-oxo-1-propen-1-yl)phenyl]boronic acid

Database IDs

• CAS Number: 380430-58-0
• MDL Number: MFCD02179476
• PubChem SID: 162039713
• PubChem CID: 5708389

CALCULATED PROPERTIES

• Acid pKa: 8.759935
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7257626
• LogD (pH = 7.4): 2.7075408
• Log P: 2.726
• Molar Refractivity: 52.3745 cm^3
• Polarizability: 21.499643 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%