[2-(3-methoxy-3-oxoprop-1-en-1-yl)phenyl]boronic acid

• ChemBase ID: 74792
• Molecular Formular: C10H11BO4
• Molecular Mass: 206.00294
• Monoisotopic Mass: 206.07503923
• SMILES: O=C(/C=C/c1ccccc1B(O)O)OC
• Canonical SMILES: COC(=O)/C=C/c1ccccc1B(O)O
• InChI: InChI=1S/C10H11BO4/c1-15-10(12)7-6-8-4-2-3-5-9(8)11(13)14/h2-7,13-14H,1H3
• InChIKey: WUEIYHVPDHJGLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(3-methoxy-3-oxoprop-1-en-1-yl)phenyl]boronic acid; {2-[(1E)-3-methoxy-3-oxoprop-1-en-1-yl]phenyl}boronic acid
• IUPAC Traditional name: 2-(3-methoxy-3-oxoprop-1-en-1-yl)phenylboronic acid; 2-[(1E)-3-methoxy-3-oxoprop-1-en-1-yl]phenylboronic acid
• Synonyms: [2-(E-3-Methoxy-3-oxo-1-propen-1-yl)phenyl]boronic acid; Methyl 2-boronocinnamate; 2-(trans-3-Methoxy-3-oxo-1-propen-1-yl)benzeneboronic acid; 2-(反式-3-甲氧基-3-羰基-1-丙烯-1-基)苯硼酸

Database IDs

• CAS Number: 372193-68-5
• MDL Number: MFCD02179475
• PubChem SID: 162039710
• PubChem CID: 5708387

CALCULATED PROPERTIES

• Acid pKa: 8.644852
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7256906
• LogD (pH = 7.4): 2.702091
• Log P: 2.726
• Molar Refractivity: 52.3745 cm^3
• Polarizability: 21.500473 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180-186°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%; 98%