{2-[(2,4-dichlorophenyl)methoxy]phenyl}boronic acid

• ChemBase ID: 291062
• Molecular Formular: C13H11BCl2O3
• Molecular Mass: 296.94164
• Monoisotopic Mass: 296.01782997
• SMILES: Clc1ccc(c(Cl)c1)COc1ccccc1B(O)O
• Canonical SMILES: Clc1ccc(c(c1)Cl)COc1ccccc1B(O)O
• InChI: InChI=1S/C13H11BCl2O3/c15-10-6-5-9(12(16)7-10)8-19-13-4-2-1-3-11(13)14(17)18/h1-7,17-18H,8H2
• InChIKey: HMNSZIXNILDVEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(2,4-dichlorophenyl)methoxy]phenyl}boronic acid
• IUPAC Traditional name: 2-[(2,4-dichlorophenyl)methoxy]phenylboronic acid
• Synonyms: (2-((2,4-Dichlorobenzyl)oxy)phenyl)boronic acid

Database IDs

• CAS Number: 1256355-69-7
• PubChem SID: 180676593
• PubChem CID: 43327859

CALCULATED PROPERTIES

• Acid pKa: 8.415256
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.1991754
• LogD (pH = 7.4): 4.159877
• Log P: 4.1997
• Molar Refractivity: 71.2889 cm^3
• Polarizability: 29.406887 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%