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

• ChemBase ID: 142878
• Molecular Formular: C11H10BBrFNO4
• Molecular Mass: 329.9148032
• Monoisotopic Mass: 328.98702843
• SMILES: B1(OC(=O)CN(CC(=O)O1)C)c1cccc(c1F)Br
• Canonical SMILES: CN1CC(=O)OB(OC(=O)C1)c1cccc(c1F)Br
• InChI: InChI=1S/C11H10BBrFNO4/c1-15-5-9(16)18-12(19-10(17)6-15)7-3-2-4-8(13)11(7)14/h2-4H,5-6H2,1H3
• InChIKey: POSHLJSRMPWZEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1257647-82-7
• MDL Number: MFCD15144780
• PubChem SID: 162237104
• PubChem CID: 71310811

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1026106
• LogD (pH = 7.4): 3.106352
• Log P: 3.1064
• Molar Refractivity: 63.6156 cm^3
• Polarizability: 26.575424 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 243-247 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 707902

Packaging
1, 5 g in glass bottle
Application
Suzuki Cross-Coupling with MIDA Boronates