2-(5-bromo-2-fluorophenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione

• ChemBase ID: 141785
• Molecular Formular: C11H10BBrFNO4
• Molecular Mass: 329.9148032
• Monoisotopic Mass: 328.98702843
• SMILES: B1(OC(=O)CN(CC(=O)O1)C)c1cc(ccc1F)Br
• Canonical SMILES: CN1CC(=O)OB(OC(=O)C1)c1cc(Br)ccc1F
• InChI: InChI=1S/C11H10BBrFNO4/c1-15-5-10(16)18-12(19-11(17)6-15)8-4-7(13)2-3-9(8)14/h2-4H,5-6H2,1H3
• InChIKey: IHUACOVWWDJPDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-bromo-2-fluorophenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
• IUPAC Traditional name: 2-(5-bromo-2-fluorophenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
• Synonyms: 5-Bromo-2-fluorophenylboronic acid MIDA ester; 5-溴-2-氟苯硼酸甲基亚氨基二乙酸酯

Database IDs

• MDL Number: MFCD12546069
• PubChem SID: 162236019
• PubChem CID: 56973100

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.10263
• LogD (pH = 7.4): 3.1063523
• Log P: 3.1064
• Molar Refractivity: 63.6156 cm^3
• Polarizability: 26.568785 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216-221 °C

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H10BBrFNO4

DETAILS

Sigma Aldrich - 707945

General description
Purity excludes solvent of crystallization May contain up to 10 wt. % DMSO
Packaging
1, 5 g in glass bottle