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

• ChemBase ID: 88090
• Molecular Formular: C11H13BO4
• Molecular Mass: 220.02952
• Monoisotopic Mass: 220.0906893
• SMILES: B(c1ccc(cc1)/C=C/C(=O)OCC)(O)O
• Canonical SMILES: CCOC(=O)/C=C/c1ccc(cc1)B(O)O
• InChI: InChI=1S/C11H13BO4/c1-2-16-11(13)8-5-9-3-6-10(7-4-9)12(14)15/h3-8,14-15H,2H2,1H3
• InChIKey: OVNZUEJWYIMMSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(3-ethoxy-3-oxoprop-1-en-1-yl)phenyl]boronic acid; {4-[(1E)-3-ethoxy-3-oxoprop-1-en-1-yl]phenyl}boronic acid
• IUPAC Traditional name: 4-(3-ethoxy-3-oxoprop-1-en-1-yl)phenylboronic acid; 4-[(1E)-3-ethoxy-3-oxoprop-1-en-1-yl]phenylboronic acid
• Synonyms: Ethyl 4-boronocinnamate; 4-(E-3-Ethoxy-3-oxo-1-propen-1-yl)benzeneboronic acid 96%; ETHYL 4-BORONOCINNAMATE

Database IDs

• CAS Number: 850568-49-9
• MDL Number: MFCD04115651
• PubChem SID: 162075130
• PubChem CID: 5942507

CALCULATED PROPERTIES

• Acid pKa: 8.759928
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0682626
• LogD (pH = 7.4): 3.0500405
• Log P: 3.0685
• Molar Refractivity: 57.1231 cm^3
• Polarizability: 23.337908 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130-134°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%