2-(2,4-dichlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase ID: 810232
• Molecular Formular: C12H15BCl2O2
• Molecular Mass: 272.9633
• Monoisotopic Mass: 272.05421548
• SMILES: CC1(C)OB(OC1(C)C)c1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H15BCl2O2/c1-11(2)12(3,4)17-13(16-11)9-6-5-8(14)7-10(9)15/h5-7H,1-4H3
• InChIKey: SMSBTAPKLZZTAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dichlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-(2,4-dichlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 2,4-DICHLOROPHENYLBORONIC ACID, PINACOL ESTER

Database IDs

• CAS Number: 68716-50-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.9364
• LogD (pH = 7.4): 4.9364
• Log P: 4.9364
• Molar Refractivity: 65.3227 cm^3
• Polarizability: 27.767067 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%