ethyl 2-[4-fluoro-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate

• ChemBase ID: 291171
• Molecular Formular: C16H22BFO4
• Molecular Mass: 308.1528832
• Monoisotopic Mass: 308.1595178
• SMILES: O=C(OCC)Cc1ccc(F)c(B2OC(C)(C)C(C)(C)O2)c1
• Canonical SMILES: CCOC(=O)Cc1ccc(c(c1)B1OC(C(O1)(C)C)(C)C)F
• InChI: InChI=1S/C16H22BFO4/c1-6-20-14(19)10-11-7-8-13(18)12(9-11)17-21-15(2,3)16(4,5)22-17/h7-9H,6,10H2,1-5H3
• InChIKey: BHCZXEKKIGVXRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[4-fluoro-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
• IUPAC Traditional name: ethyl 2-[4-fluoro-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
• Synonyms: Ethyl 2-(4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetate

Database IDs

• CAS Number: 1198615-88-1
• MDL Number: MFCD18383985
• PubChem SID: 180676702
• PubChem CID: 58539415

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.045
• LogD (pH = 7.4): 4.045
• Log P: 4.045
• Molar Refractivity: 76.7548 cm^3
• Polarizability: 31.809513 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%