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

• ChemBase ID: 290733
• Molecular Formular: C13H17BBrFO2
• Molecular Mass: 314.9862832
• Monoisotopic Mass: 314.0489004
• SMILES: CC1(C)C(C)(C)OB(c2cc(F)ccc2CBr)O1
• Canonical SMILES: BrCc1ccc(cc1B1OC(C(O1)(C)C)(C)C)F
• InChI: InChI=1S/C13H17BBrFO2/c1-12(2)13(3,4)18-14(17-12)11-7-10(16)6-5-9(11)8-15/h5-7H,8H2,1-4H3
• InChIKey: YAYDJVPPMDALER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1030832-39-3
• PubChem SID: 180676264
• PubChem CID: 53217103

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: 28.224098 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%