2-(5-bromo-2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase ID: 99374
• Molecular Formular: C12H15BBrFO2
• Molecular Mass: 300.9597032
• Monoisotopic Mass: 300.03325034
• SMILES: B1(c2c(ccc(c2)Br)F)OC(C)(C(O1)(C)C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cc(Br)ccc1F
• InChI: InChI=1S/C12H15BBrFO2/c1-11(2)12(3,4)17-13(16-11)9-7-8(14)5-6-10(9)15/h5-7H,1-4H3
• InChIKey: PTGJNHQCYVUKPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-bromo-2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-(5-bromo-2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 5-Bromo-2-fluorobenzeneboronic acid pinacol ester; 5-BROMO-2-FLUOROPHENYLBORONIC ACID PINACOL ESTER

Database IDs

• CAS Number: 942069-51-4
• MDL Number: MFCD09260441
• PubChem SID: 162085642
• PubChem CID: 44717611

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.8317
• LogD (pH = 7.4): 4.8317
• Log P: 4.8317
• Molar Refractivity: 63.5523 cm^3
• Polarizability: 26.502317 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%