{3-[(1E)-4-(formyloxy)but-1-en-1-yl]phenyl}boronic acid

• ChemBase ID: 298238
• Molecular Formular: C11H13BO4
• Molecular Mass: 220.02952
• Monoisotopic Mass: 220.0906893
• SMILES: B(c1cccc(c1)/C=C/CCOC=O)(O)O
• Canonical SMILES: O=COCC/C=C/c1cccc(c1)B(O)O
• InChI: InChI=1S/C11H13BO4/c13-9-16-7-2-1-4-10-5-3-6-11(8-10)12(14)15/h1,3-6,8-9,14-15H,2,7H2/b4-1+
• InChIKey: NEUGGNDWKBEBQR-DAFODLJHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(1E)-4-(formyloxy)but-1-en-1-yl]phenyl}boronic acid
• IUPAC Traditional name: 3-[(1E)-4-(formyloxy)but-1-en-1-yl]phenylboronic acid
• Synonyms: Ethyl 3-boronocinnamate; 3-(trans-3-Ethoxy-3-oxo-1-propen-1-yl)benzeneboronic acid; 3-(反-3-乙氧基-3-羰基-1-丙烯-1-基)苯硼酸

Database IDs

• CAS Number: 913835-51-5
• MDL Number: MFCD08689480
• PubChem SID: 180683769
• PubChem CID: 73995421

CALCULATED PROPERTIES

• Acid pKa: 8.729432
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1641455
• LogD (pH = 7.4): 2.144628
• Log P: 2.1644
• Molar Refractivity: 57.154 cm^3
• Polarizability: 23.338894 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141-143°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: 98%