2-(4-chlorophenyl)-2H-1,3,2-benzodioxaborole

• ChemBase ID: 77156
• Molecular Formular: C12H8BClO2
• Molecular Mass: 230.45472
• Monoisotopic Mass: 230.03058758
• SMILES: B1(c2ccc(cc2)Cl)Oc2c(cccc2)O1
• Canonical SMILES: Clc1ccc(cc1)B1Oc2c(O1)cccc2
• InChI: InChI=1S/C12H8BClO2/c14-10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13/h1-8H
• InChIKey: RDHAMZDLIGWSKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-2H-1,3,2-benzodioxaborole
• IUPAC Traditional name: 2-(4-chlorophenyl)-1,3,2-benzodioxaborole
• Synonyms: 2-(4-Chlorophenyl)benzo[1,3,2]dioxaborole; 4-Chlorobenzeneboronic acid, catechol cyclic ester

Database IDs

• CAS Number: 6113-62-8
• MDL Number: MFCD05863986
• PubChem SID: 162042030
• PubChem CID: 3255350

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.8646
• LogD (pH = 7.4): 3.8646
• Log P: 3.8646
• Molar Refractivity: 81.2493 cm^3
• Polarizability: 25.746202 Å^3
• Polar Surface Area: 26.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant