2-[2-(2-bromoethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase ID: 88613
• Molecular Formular: C14H20BBrO2
• Molecular Mass: 311.0224
• Monoisotopic Mass: 310.07397228
• SMILES: O1B(c2ccccc2CCBr)OC(C1(C)C)(C)C
• Canonical SMILES: BrCCc1ccccc1B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H20BBrO2/c1-13(2)14(3,4)18-15(17-13)12-8-6-5-7-11(12)9-10-16/h5-8H,9-10H2,1-4H3
• InChIKey: MXPUVJQWJQJUND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-bromoethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-[2-(2-bromoethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 2-(2-Bromoethyl)benzeneboronic acid, pinacol ester 97%; 2-(2-(2-Bromoethyl)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 2-(2-BROMOETHYL)BENZENEBORONIC ACID, PINACOL ESTER; 2-(2-Bromoethyl)phenylboronic acid pinacol ester; 2-(2-Bromoethyl)benzeneboronic acid pinacol ester; 2-(2-溴乙基)苯硼酸频哪酯

Database IDs

• CAS Number: 850567-53-2
• MDL Number: MFCD06659922
• PubChem SID: 162075535
• PubChem CID: 44119547

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.8268
• LogD (pH = 7.4): 4.8268
• Log P: 4.8268
• Molar Refractivity: 73.3185 cm^3
• Polarizability: 30.212519 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• TSCA Listed: 否

Product Information

• Purity: 95%; 95+%; 98%