methyl 3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzoate

• ChemBase ID: 292180
• Molecular Formular: C15H18BF3O4
• Molecular Mass: 330.1072296
• Monoisotopic Mass: 330.12502412
• SMILES: O=C(OC)c1cc(C(F)(F)F)cc(B2OC(C)(C)C(C)(C)O2)c1
• Canonical SMILES: COC(=O)c1cc(cc(c1)C(F)(F)F)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C15H18BF3O4/c1-13(2)14(3,4)23-16(22-13)11-7-9(12(20)21-5)6-10(8-11)15(17,18)19/h6-8H,1-5H3
• InChIKey: UDZGGUNDDHBCGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzoate
• IUPAC Traditional name: methyl 3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzoate
• Synonyms: Methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzoate

Database IDs

• CAS Number: 1150271-61-6
• MDL Number: MFCD12026075
• PubChem SID: 180677711
• PubChem CID: 46739343

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.9308
• LogD (pH = 7.4): 4.9308
• Log P: 4.9308
• Molar Refractivity: 73.7121 cm^3
• Polarizability: 29.572298 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%