4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)phenol

• ChemBase ID: 292166
• Molecular Formular: C13H16BF3O3
• Molecular Mass: 288.0705496
• Monoisotopic Mass: 288.11445943
• SMILES: Oc1ccc(B2OC(C)(C)C(C)(C)O2)c(C(F)(F)F)c1
• Canonical SMILES: Oc1ccc(c(c1)C(F)(F)F)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H16BF3O3/c1-11(2)12(3,4)20-14(19-11)10-6-5-8(18)7-9(10)13(15,16)17/h5-7,18H,1-4H3
• InChIKey: BDBDHVQVHJGEJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)phenol
• IUPAC Traditional name: 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)phenol
• Synonyms: 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)phenol

Database IDs

• CAS Number: 1029439-76-6
• MDL Number: MFCD15143616
• PubChem SID: 180677697
• PubChem CID: 53217349

CALCULATED PROPERTIES

• Acid pKa: 8.254345
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.4980383
• LogD (pH = 7.4): 4.442112
• Log P: 4.4988
• Molar Refractivity: 63.6677 cm^3
• Polarizability: 25.729227 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%