[4-(3-ethoxy-3-oxopropyl)phenyl]boronic acid

• ChemBase ID: 76524
• Molecular Formular: C11H15BO4
• Molecular Mass: 222.0454
• Monoisotopic Mass: 222.10633936
• SMILES: B(c1ccc(cc1)CCC(=O)OCC)(O)O
• Canonical SMILES: CCOC(=O)CCc1ccc(cc1)B(O)O
• InChI: InChI=1S/C11H15BO4/c1-2-16-11(13)8-5-9-3-6-10(7-4-9)12(14)15/h3-4,6-7,14-15H,2,5,8H2,1H3
• InChIKey: PRCOGZNDLWXGHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(3-ethoxy-3-oxopropyl)phenyl]boronic acid
• IUPAC Traditional name: 4-(3-ethoxy-3-oxopropyl)phenylboronic acid
• Synonyms: 4-[2-(Ethoxycarbonyl)ethyl]benzeneboronic acid; [4-(2-ETHOXYCARBONYLETHYL)PHENYL]BORONIC ACID; Ethyl 3-(4-boronophenyl)propionate; 4-(3-Ethoxy-3-oxopropyl)benzeneboronic acid; 4-(2-Ethoxycarbonylethyl)benzeneboronic acid 96%; 4-[2-(乙氧基)乙基]苯硼酸

Database IDs

• CAS Number: 660440-57-3
• MDL Number: MFCD04115652
• PubChem SID: 162041428
• PubChem CID: 3851700

CALCULATED PROPERTIES

• Acid pKa: 8.752491
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0409586
• LogD (pH = 7.4): 2.0224288
• Log P: 2.0412
• Molar Refractivity: 56.0298 cm^3
• Polarizability: 23.509775 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80-84°C; 80-84°C

Safety Information

• Storage Warning: Irritant
• 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: 96%; 98%