4,4,5,5-tetramethyl-2-[3-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane

• ChemBase ID: 98471
• Molecular Formular: C13H16BF3O3
• Molecular Mass: 288.0705496
• Monoisotopic Mass: 288.11445943
• SMILES: O(c1cc(ccc1)B1OC(C(O1)(C)C)(C)C)C(F)(F)F
• Canonical SMILES: FC(Oc1cccc(c1)B1OC(C(O1)(C)C)(C)C)(F)F
• InChI: InChI=1S/C13H16BF3O3/c1-11(2)12(3,4)20-14(19-11)9-6-5-7-10(8-9)18-13(15,16)17/h5-8H,1-4H3
• InChIKey: BUSBFOTXIPZTDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5-tetramethyl-2-[3-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane
• IUPAC Traditional name: 4,4,5,5-tetramethyl-2-[3-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane
• Synonyms: 4,4,5,5-Tetramethyl-2-[3-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane, 3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-alpha,alpha,alpha-trifluoroanisole; 3-(Trifluoromethoxy)benzeneboronic acid, pinacol ester; 4,4,5,5-TETRAMETHYL-2-(3-TRIFLUOROMETHOXYPHENYL)-1,3,2-DIOXABOROLANE

Database IDs

• CAS Number: 262376-31-8
• MDL Number: MFCD05863919
• PubChem SID: 162084896
• PubChem CID: 2760602

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.5829
• LogD (pH = 7.4): 5.5829
• Log P: 5.5829
• Molar Refractivity: 58.7834 cm^3
• Polarizability: 25.811928 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon

Product Information

• Purity: 98%