[4-(2-ethoxyethyl)phenyl]boronic acid

• ChemBase ID: 298266
• Molecular Formular: C10H15BO3
• Molecular Mass: 194.0353
• Monoisotopic Mass: 194.11142474
• SMILES: B(c1ccc(cc1)CCOCC)(O)O
• Canonical SMILES: CCOCCc1ccc(cc1)B(O)O
• InChI: InChI=1S/C10H15BO3/c1-2-14-8-7-9-3-5-10(6-4-9)11(12)13/h3-6,12-13H,2,7-8H2,1H3
• InChIKey: VWLOVGFZHQSLIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(2-ethoxyethyl)phenyl]boronic acid
• IUPAC Traditional name: 4-(2-ethoxyethyl)phenylboronic acid
• Synonyms: 4-n-Butoxyphenylboronic acid; 4-n-Butoxybenzeneboronic acid; 4-正丁氧基苯硼酸

Database IDs

• CAS Number: 105365-51-3
• MDL Number: MFCD03427054
• PubChem SID: 180683797
• PubChem CID: 73995437

CALCULATED PROPERTIES

• Acid pKa: 8.82437
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9767954
• LogD (pH = 7.4): 1.96104
• Log P: 1.977
• Molar Refractivity: 51.6742 cm^3
• Polarizability: 21.510405 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102-104°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• 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%