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

• ChemBase ID: 141187
• Molecular Formular: C11H11BFNO4
• Molecular Mass: 251.0187432
• Monoisotopic Mass: 251.07651646
• SMILES: B1(OC(=O)CN(CC(=O)O1)C)c1cccc(c1)F
• Canonical SMILES: CN1CC(=O)OB(OC(=O)C1)c1cccc(c1)F
• InChI: InChI=1S/C11H11BFNO4/c1-14-6-10(15)17-12(18-11(16)7-14)8-3-2-4-9(13)5-8/h2-5H,6-7H2,1H3
• InChIKey: BEIIVLQOKBPWDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluorophenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
• IUPAC Traditional name: 2-(3-fluorophenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
• Synonyms: 2-(3-Fluorophenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione; 3-Fluorophenylboronic acid MIDA ester

Database IDs

• CAS Number: 1313614-50-4
• MDL Number: MFCD18252664
• PubChem SID: 162235422
• PubChem CID: 53360309

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.309615
• LogD (pH = 7.4): 2.3145368
• Log P: 2.3146
• Molar Refractivity: 55.9928 cm^3
• Polarizability: 23.583382 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189-194 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H11BFNO4

DETAILS

Sigma Aldrich - 701599

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