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

• ChemBase ID: 812403
• Molecular Formular: C12H16BClO2
• Molecular Mass: 238.51824
• Monoisotopic Mass: 238.09318783
• SMILES: CC1(C)OB(OC1(C)C)c1cc(ccc1)Cl
• Canonical SMILES: Clc1cccc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H16BClO2/c1-11(2)12(3,4)16-13(15-11)9-6-5-7-10(14)8-9/h5-8H,1-4H3
• InChIKey: CHQKHVZXPNHWEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 635305-47-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.4184
• LogD (pH = 7.4): 4.4184
• Log P: 4.4184
• Molar Refractivity: 60.5179 cm^3
• Polarizability: 25.85991 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%