[2-(2-bromoethyl)phenyl]boronic acid

• ChemBase ID: 88066
• Molecular Formular: C8H10BBrO2
• Molecular Mass: 228.8788
• Monoisotopic Mass: 227.99572196
• SMILES: B(c1c(cccc1)CCBr)(O)O
• Canonical SMILES: BrCCc1ccccc1B(O)O
• InChI: InChI=1S/C8H10BBrO2/c10-6-5-7-3-1-2-4-8(7)9(11)12/h1-4,11-12H,5-6H2
• InChIKey: XIPVXKZTNMWBDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(2-bromoethyl)phenyl]boronic acid
• IUPAC Traditional name: 2-(2-bromoethyl)phenylboronic acid
• Synonyms: 2-(2-Bromoethyl)benzeneboronic acid 97%; 2-(2-Bromoethyl)phenylboronic acid; 2-(2-Bromoethyl)benzeneboronic acid; (2-(2-Bromoethyl)phenyl)boronic acid; 2-(2-BROMOETHYL)PHENYLBORONIC ACID; 2-(2-溴乙基)苯硼酸

Database IDs

• CAS Number: 850568-82-0
• MDL Number: MFCD06659854
• PubChem SID: 162075106
• PubChem CID: 44119321

CALCULATED PROPERTIES

• Acid pKa: 8.792648
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.56598
• LogD (pH = 7.4): 2.5490541
• Log P: 2.5662
• Molar Refractivity: 48.2089 cm^3
• Polarizability: 19.841324 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146-148°C; 146-148°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold/Store under Argon
• RTECS: Y
• 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%; 95+%; 98%