2,5-difluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

• ChemBase ID: 298129
• Molecular Formular: C12H16BF2NO2
• Molecular Mass: 255.0687464
• Monoisotopic Mass: 255.1242156
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cc(c(cc1F)N)F
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cc(F)c(cc1F)N
• InChI: InChI=1S/C12H16BF2NO2/c1-11(2)12(3,4)18-13(17-11)7-5-9(15)10(16)6-8(7)14/h5-6H,16H2,1-4H3
• InChIKey: SOHBHFWRCLJGDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-difluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• IUPAC Traditional name: 2,5-difluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• Synonyms: 2,5-Difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenylamine; 4-Amino-2,5-difluorobenzeneboronic acid pinacol ester; 4-氨基-2,5-二氟苯硼酸频哪酯

Database IDs

• MDL Number: MFCD09743045
• PubChem SID: 180683660
• PubChem CID: 57955144

CALCULATED PROPERTIES

• Acid pKa: 15.9637575
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.396194
• LogD (pH = 7.4): 3.3962
• Log P: 3.3962
• Molar Refractivity: 60.8463 cm^3
• Polarizability: 24.535563 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Air Sensitive
• TSCA Listed: 否

Product Information

• Purity: 96%