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

• ChemBase ID: 70940
• Molecular Formular: C12H17BFNO2
• Molecular Mass: 237.0782832
• Monoisotopic Mass: 237.13363741
• SMILES: c1(cc(c(cc1)N)F)B1OC(C)(C)C(O1)(C)C
• Canonical SMILES: Nc1ccc(cc1F)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H17BFNO2/c1-11(2)12(3,4)17-13(16-11)8-5-6-10(15)9(14)7-8/h5-7H,15H2,1-4H3
• InChIKey: AIXGNRNTXUKZLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 819058-34-9
• MDL Number: MFCD09033884
• PubChem SID: 162036648
• PubChem CID: 17906172

CALCULATED PROPERTIES

• Acid pKa: 17.097057
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2566645
• LogD (pH = 7.4): 3.2566996
• Log P: 3.2567
• Molar Refractivity: 60.6299 cm^3
• Polarizability: 24.803349 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; IRRITANT
• TSCA Listed: false; 否

Product Information

• Purity: 95+%; 96%