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

• ChemBase ID: 297807
• Molecular Formular: C13H15BBrF3O2
• Molecular Mass: 350.9672096
• Monoisotopic Mass: 350.03005678
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cc(cc(c1)Br)C(F)(F)F
• Canonical SMILES: Brc1cc(cc(c1)C(F)(F)F)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H15BBrF3O2/c1-11(2)12(3,4)20-14(19-11)9-5-8(13(16,17)18)6-10(15)7-9/h5-7H,1-4H3
• InChIKey: CNCVCSYYPDHXMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-bromo-5-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-[3-bromo-5-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 2-[3-Bromo-5-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 3-Bromo-5-(trifluoromethyl)benzeneboronic acid pinacol ester; 3-氯-5-(三氟甲基)苯硼酸频哪醇酯

Database IDs

• CAS Number: 479411-92-2
• MDL Number: MFCD12405333
• PubChem SID: 180683338
• PubChem CID: 11314119

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.575
• LogD (pH = 7.4): 5.575
• Log P: 5.575
• Molar Refractivity: 69.3096 cm^3
• Polarizability: 28.06241 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 50-52°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%