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

• ChemBase ID: 288072
• Molecular Formular: C10H13BO4
• Molecular Mass: 208.01882
• Monoisotopic Mass: 208.0906893
• SMILES: O=C(OCC)Cc1ccc(B(O)O)cc1
• Canonical SMILES: CCOC(=O)Cc1ccc(cc1)B(O)O
• InChI: InChI=1S/C10H13BO4/c1-2-15-10(12)7-8-3-5-9(6-4-8)11(13)14/h3-6,13-14H,2,7H2,1H3
• InChIKey: RDIRUZGSOKLANG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(2-ethoxy-2-oxoethyl)phenyl]boronic acid
• IUPAC Traditional name: 4-(2-ethoxy-2-oxoethyl)phenylboronic acid
• Synonyms: (4-(2-Ethoxy-2-oxoethyl)phenyl)boronic acid; Methyl 3-(4-boronophenyl)propionate; 4-(2-Methoxycarbonylethyl)benzeneboronic acid; 4-(2-甲氧基羰基乙基)苯硼酸

Database IDs

• CAS Number: 850568-44-4; 92243-74-8
• MDL Number: MFCD08704683; MFCD04115640
• PubChem SID: 180673603
• PubChem CID: 45790002

CALCULATED PROPERTIES

• Acid pKa: 8.750679
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6446576
• LogD (pH = 7.4): 1.6260519
• Log P: 1.6449
• Molar Refractivity: 51.4288 cm^3
• Polarizability: 21.671417 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-94°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+%; 97%