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

• ChemBase ID: 74794
• Molecular Formular: C10H11BO4
• Molecular Mass: 206.00294
• Monoisotopic Mass: 206.07503923
• SMILES: O=C(/C=C/c1cccc(c1)B(O)O)OC
• Canonical SMILES: COC(=O)/C=C/c1cccc(c1)B(O)O
• InChI: InChI=1S/C10H11BO4/c1-15-10(12)6-5-8-3-2-4-9(7-8)11(13)14/h2-7,13-14H,1H3
• InChIKey: DZTWTEGVKAHSGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(3-methoxy-3-oxoprop-1-en-1-yl)phenyl]boronic acid; {3-[(1E)-3-methoxy-3-oxoprop-1-en-1-yl]phenyl}boronic acid
• IUPAC Traditional name: 3-(3-methoxy-3-oxoprop-1-en-1-yl)phenylboronic acid; 3-[(1E)-3-methoxy-3-oxoprop-1-en-1-yl]phenylboronic acid
• Synonyms: Methyl 3-boronocinnamate; 3-[(E)-3-Methoxy-3-oxoprop-1-en-1-yl]benzeneboronic acid 95%; [3-(E-3-METHOXY-3-OXO-1-PROPEN-1-YL)PHENYL]BORONIC ACID

Database IDs

• CAS Number: 380430-59-1
• MDL Number: MFCD02179477
• PubChem SID: 162039712
• PubChem CID: 5708388

CALCULATED PROPERTIES

• Acid pKa: 8.723259
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7257419
• LogD (pH = 7.4): 2.7059515
• Log P: 2.726
• Molar Refractivity: 52.3745 cm^3
• Polarizability: 21.499155 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126-130°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold

Product Information

• Purity: 98%