[4-(2-ethoxy-2-oxoethoxy)phenyl]boronic acid

• ChemBase ID: 92735
• Molecular Formular: C10H13BO5
• Molecular Mass: 224.01822
• Monoisotopic Mass: 224.08560392
• SMILES: B(c1ccc(cc1)OCC(=O)OCC)(O)O
• Canonical SMILES: CCOC(=O)COc1ccc(cc1)B(O)O
• InChI: InChI=1S/C10H13BO5/c1-2-15-10(12)7-16-9-5-3-8(4-6-9)11(13)14/h3-6,13-14H,2,7H2,1H3
• InChIKey: MECJJOCHJYCOJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(2-ethoxy-2-oxoethoxy)phenyl]boronic acid
• IUPAC Traditional name: 4-(2-ethoxy-2-oxoethoxy)phenylboronic acid
• Synonyms: 4-(2-Ethoxy-2-oxoethoxy)benzeneboronic acid 98%; Ethyl (4-boronophenoxy)acetate; 4-(2-Ethoxy-2-oxoethoxy)benzeneboronic acid; 4-(ETHOXYCARBONYL)METHOXYPHENYLBORONIC ACID; 4-(2-乙氧基-2-羰基乙氧基)苯硼酸

Database IDs

• CAS Number: 282116-97-6; 269410-28-8
• MDL Number: MFCD08235079
• PubChem SID: 162079433
• PubChem CID: 17925331

CALCULATED PROPERTIES

• Acid pKa: 8.871284
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3029163
• LogD (pH = 7.4): 1.2887475
• Log P: 1.3031
• Molar Refractivity: 52.669 cm^3
• Polarizability: 22.380709 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145-147°C; 145-147°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: 98%