2-(5-chloro-2,4-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase ID: 99391
• Molecular Formular: C12H14BClF2O2
• Molecular Mass: 274.4991664
• Monoisotopic Mass: 274.07434421
• SMILES: B1(c2c(cc(c(c2)Cl)F)F)OC(C)(C)C(O1)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cc(Cl)c(cc1F)F
• InChI: InChI=1S/C12H14BClF2O2/c1-11(2)12(3,4)18-13(17-11)7-5-8(14)10(16)6-9(7)15/h5-6H,1-4H3
• InChIKey: BSMXVFVYXLZVKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-chloro-2,4-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-(5-chloro-2,4-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 5-Chloro-2,4-difluorobenzeneboronic acid pinacol ester; 5-CHLORO-2,4-DIFLUOROPHENYLBORONIC ACID PINACOL ESTER

Database IDs

• CAS Number: 1073354-65-0
• MDL Number: MFCD08669564
• PubChem SID: 162085659
• PubChem CID: 44717650

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.6974
• LogD (pH = 7.4): 4.6974
• Log P: 4.6974
• Molar Refractivity: 60.9507 cm^3
• Polarizability: 25.333195 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%