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

• ChemBase ID: 87942
• Molecular Formular: C8H10BBrO3
• Molecular Mass: 244.8782
• Monoisotopic Mass: 243.99063658
• SMILES: B(c1ccc(cc1)OCCBr)(O)O
• Canonical SMILES: BrCCOc1ccc(cc1)B(O)O
• InChI: InChI=1S/C8H10BBrO3/c10-5-6-13-8-3-1-7(2-4-8)9(11)12/h1-4,11-12H,5-6H2
• InChIKey: IJUQRBJDVKMDFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(2-bromoethoxy)phenyl]boronic acid
• IUPAC Traditional name: 4-(2-bromoethoxy)phenylboronic acid
• Synonyms: 4-(2-Bromoethoxy)phenylboronic acid; 4-(2-Bromoethoxy)benzeneboronic acid; 4-(2-Bromoethoxy)benzeneboronic acid 95%; 4-(2-溴乙氧基)苯硼酸

Database IDs

• CAS Number: 913836-06-3
• MDL Number: MFCD09027232
• PubChem SID: 162074982
• PubChem CID: 44119387

CALCULATED PROPERTIES

• Acid pKa: 8.878515
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1538193
• LogD (pH = 7.4): 2.139881
• Log P: 2.154
• Molar Refractivity: 49.3935 cm^3
• Polarizability: 20.662548 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149-156°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: 95%