2,6-difluoro-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

• ChemBase ID: 300345
• Molecular Formular: C12H16BF2NO2
• Molecular Mass: 255.0687464
• Monoisotopic Mass: 255.1242156
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(c(c1F)N)F
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc(c(c1F)N)F
• InChI: InChI=1S/C12H16BF2NO2/c1-11(2)12(3,4)18-13(17-11)7-5-6-8(14)10(16)9(7)15/h5-6H,16H2,1-4H3
• InChIKey: MQGLBRAIKSVSIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-difluoro-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• IUPAC Traditional name: 2,6-difluoro-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• Synonyms: 3-Amino-2,4-difluorophenylboronic acid pinacol ester; 3-Amino-2,4-difluorobenzeneboronic acid pinacol ester

Database IDs

• MDL Number: MFCD22419270

CALCULATED PROPERTIES

• Acid pKa: 14.158837
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3962
• LogD (pH = 7.4): 3.3962
• Log P: 3.3962
• Molar Refractivity: 60.8463 cm^3
• Polarizability: 24.53603 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75-77°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 96%