4-fluoro-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

• ChemBase ID: 300583
• Molecular Formular: C12H17BFNO2
• Molecular Mass: 237.0782832
• Monoisotopic Mass: 237.13363741
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cc(ccc1F)N
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cc(N)ccc1F
• InChI: InChI=1S/C12H17BFNO2/c1-11(2)12(3,4)17-13(16-11)9-7-8(15)5-6-10(9)14/h5-7H,15H2,1-4H3
• InChIKey: FBZFLAGIPHQJBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• IUPAC Traditional name: 4-fluoro-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• Synonyms: 5-Amino-2-fluorophenylboronic acid pinacol ester; 5-Amino-2-fluorobenzeneboronic acid pinacol ester

Database IDs

• MDL Number: MFCD16996293

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2556033
• LogD (pH = 7.4): 3.2566862
• Log P: 3.2567
• Molar Refractivity: 60.6299 cm^3
• Polarizability: 24.804434 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 96%