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

• ChemBase ID: 87271
• Molecular Formular: C12H16BClO2
• Molecular Mass: 238.51824
• Monoisotopic Mass: 238.09318783
• SMILES: B1(c2c(cccc2)Cl)OC(C(O1)(C)C)(C)C
• Canonical SMILES: Clc1ccccc1B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H16BClO2/c1-11(2)12(3,4)16-13(15-11)9-7-5-6-8-10(9)14/h5-8H,1-4H3
• InChIKey: CDVCBWQNFHAZRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-(2-chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 2-(2-Chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 2-Chlorobenzeneboronic acid, pinacol ester; 2-CHLOROPHENYLBORONIC ACID, PINACOL ESTER

Database IDs

• CAS Number: 870195-94-1
• PubChem SID: 162074382
• PubChem CID: 23005421

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: 25.870756 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%