2-(4-bromophenyl)-5,5-dimethyl-1,3,2-dioxaborinane

• ChemBase ID: 302490
• Molecular Formular: C11H14BBrO2
• Molecular Mass: 268.94266
• Monoisotopic Mass: 268.02702209
• SMILES: B1(OCC(CO1)(C)C)c1ccc(cc1)Br
• Canonical SMILES: CC1(C)COB(OC1)c1ccc(cc1)Br
• InChI: InChI=1S/C11H14BBrO2/c1-11(2)7-14-12(15-8-11)9-3-5-10(13)6-4-9/h3-6H,7-8H2,1-2H3
• InChIKey: GUASPWAWPYERCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenyl)-5,5-dimethyl-1,3,2-dioxaborinane
• IUPAC Traditional name: 2-(4-bromophenyl)-5,5-dimethyl-1,3,2-dioxaborinane
• Synonyms: 2-(4-Bromophenyl)-5,5-dimethyl-1,3,2-dioxaborinane; 4-Bromobenzeneboronic acid neopentyl glycol ester; 4-溴苯硼酸新戊二醇酯

Database IDs

• CAS Number: 183677-71-6
• MDL Number: MFCD01318105

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.8696
• LogD (pH = 7.4): 4.8696
• Log P: 4.8696
• Molar Refractivity: 58.8466 cm^3
• Polarizability: 24.897928 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109-111°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98+%