{3-[(1E)-3-(formyloxy)prop-1-en-1-yl]phenyl}boronic acid

• ChemBase ID: 298343
• Molecular Formular: C10H11BO4
• Molecular Mass: 206.00294
• Monoisotopic Mass: 206.07503923
• SMILES: B(c1cccc(c1)/C=C/COC=O)(O)O
• Canonical SMILES: O=COC/C=C/c1cccc(c1)B(O)O
• InChI: InChI=1S/C10H11BO4/c12-8-15-6-2-4-9-3-1-5-10(7-9)11(13)14/h1-5,7-8,13-14H,6H2/b4-2+
• InChIKey: QHXIAHNXIVMJRM-DUXPYHPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(1E)-3-(formyloxy)prop-1-en-1-yl]phenyl}boronic acid
• IUPAC Traditional name: 3-[(1E)-3-(formyloxy)prop-1-en-1-yl]phenylboronic acid
• Synonyms: Methyl 3-boronocinnamate; 3-(trans-3-Methoxy-3-oxo-1-propen-1-yl)benzeneboronic acid; 3-(反-3-甲氧基-3-羰基-1-丙烯-1-基)苯硼酸

Database IDs

• CAS Number: 380430-59-1
• MDL Number: MFCD02179477
• PubChem SID: 180683874
• PubChem CID: 73995512

CALCULATED PROPERTIES

• Acid pKa: 8.728072
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9124446
• LogD (pH = 7.4): 1.8928673
• Log P: 1.9127
• Molar Refractivity: 52.399 cm^3
• Polarizability: 21.500322 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126-130°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%