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

• ChemBase ID: 87728
• Molecular Formular: C11H15BO4
• Molecular Mass: 222.0454
• Monoisotopic Mass: 222.10633936
• SMILES: B(c1cc(ccc1)CCC(=O)OCC)(O)O
• Canonical SMILES: CCOC(=O)CCc1cccc(c1)B(O)O
• InChI: InChI=1S/C11H15BO4/c1-2-16-11(13)7-6-9-4-3-5-10(8-9)12(14)15/h3-5,8,14-15H,2,6-7H2,1H3
• InChIKey: RTJGTDXOUMFFRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(3-ethoxy-3-oxopropyl)phenyl]boronic acid
• IUPAC Traditional name: 3-(3-ethoxy-3-oxopropyl)phenylboronic acid
• Synonyms: 3-[2-(Ethoxycarbonyl)ethyl]benzeneboronic acid 97%; Ethyl 3-(3-boronophenyl)propionate; 3-[2-(Ethoxycarbonyl)ethyl]benzeneboronic acid; 3-(2-ETHOXYCARBONYLETHYL)PHENYLBORONIC ACID; 3-[2-(乙氧基羰基)乙基]苯硼酸

Database IDs

• CAS Number: 913835-82-2
• MDL Number: MFCD08689511
• PubChem SID: 162074768
• PubChem CID: 44119366

CALCULATED PROPERTIES

• Acid pKa: 8.741705
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0409524
• LogD (pH = 7.4): 2.021967
• Log P: 2.0412
• Molar Refractivity: 56.0298 cm^3
• Polarizability: 23.50981 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94-96°C; 94-96°C

Safety Information

• Storage Warning: Irritant/Keep Cold
• 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: 97%; 98%