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

• ChemBase ID: 99685
• Molecular Formular: C14H17BBrF3O3
• Molecular Mass: 380.9931896
• Monoisotopic Mass: 380.04062146
• SMILES: O1C(C)(C)C(OB1c1ccc(cc1CBr)OC(F)(F)F)(C)C
• Canonical SMILES: BrCc1cc(ccc1B1OC(C(O1)(C)C)(C)C)OC(F)(F)F
• InChI: InChI=1S/C14H17BBrF3O3/c1-12(2)13(3,4)22-15(21-12)11-6-5-10(7-9(11)8-16)20-14(17,18)19/h5-7H,8H2,1-4H3
• InChIKey: CJXUOEJTOXQAMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(bromomethyl)-4-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-[2-(bromomethyl)-4-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 2-[2-(Bromomethyl)-4-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 2-(Bromomethyl)-4-(trifluoromethoxy)benzeneboronic acid, pinacol ester 95%

Database IDs

• CAS Number: 957066-13-6
• MDL Number: MFCD09475917
• PubChem SID: 162085942
• PubChem CID: 44717687

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.2576
• LogD (pH = 7.4): 6.2576
• Log P: 6.2576
• Molar Refractivity: 71.6338 cm^3
• Polarizability: 30.555407 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant/Keep Cold/Store under Argon