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

• ChemBase ID: 99659
• Molecular Formular: C13H17BBrFO2
• Molecular Mass: 314.9862832
• Monoisotopic Mass: 314.0489004
• SMILES: B1(c2cc(c(cc2)CBr)F)OC(C)(C)C(O1)(C)C
• Canonical SMILES: BrCc1ccc(cc1F)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H17BBrFO2/c1-12(2)13(3,4)18-14(17-12)10-6-5-9(8-15)11(16)7-10/h5-7H,8H2,1-4H3
• InChIKey: OOTPRFIHAFABSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(bromomethyl)-3-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-[4-(bromomethyl)-3-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 2-[4-(Bromomethyl)-3-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 4-(Bromomethyl)-3-fluorobenzeneboronic acid, pinacol ester; 2-(4-(Bromomethyl)-3-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Database IDs

• CAS Number: 1150271-74-1
• PubChem SID: 162085922
• PubChem CID: 46739422

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.7146
• LogD (pH = 7.4): 4.7146
• Log P: 4.7146
• Molar Refractivity: 68.7799 cm^3
• Polarizability: 28.223732 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Store under Argon

Product Information

• Purity: 95+%