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

• ChemBase ID: 291255
• Molecular Formular: C15H20BFO4
• Molecular Mass: 294.1263032
• Monoisotopic Mass: 294.14386774
• SMILES: O=C(OC)Cc1ccc(F)c(B2OC(C)(C)C(C)(C)O2)c1
• Canonical SMILES: COC(=O)Cc1ccc(c(c1)B1OC(C(O1)(C)C)(C)C)F
• InChI: InChI=1S/C15H20BFO4/c1-14(2)15(3,4)21-16(20-14)11-8-10(6-7-12(11)17)9-13(18)19-5/h6-8H,9H2,1-5H3
• InChIKey: LTWSFTBHFDGCTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 944317-66-2
• MDL Number: MFCD12026092
• PubChem SID: 180676786
• PubChem CID: 46739456

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7025
• LogD (pH = 7.4): 3.7025
• Log P: 3.7025
• Molar Refractivity: 72.0062 cm^3
• Polarizability: 29.975988 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%