[4-(benzyloxy)-3,5-dichlorophenyl]boronic acid

• ChemBase ID: 91451
• Molecular Formular: C13H11BCl2O3
• Molecular Mass: 296.94164
• Monoisotopic Mass: 296.01782997
• SMILES: O(c1c(cc(cc1Cl)B(O)O)Cl)Cc1ccccc1
• Canonical SMILES: OB(c1cc(Cl)c(c(c1)Cl)OCc1ccccc1)O
• InChI: InChI=1S/C13H11BCl2O3/c15-11-6-10(14(17)18)7-12(16)13(11)19-8-9-4-2-1-3-5-9/h1-7,17-18H,8H2
• InChIKey: BAXPPGSWZDNMOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(benzyloxy)-3,5-dichlorophenyl]boronic acid
• IUPAC Traditional name: 4-(benzyloxy)-3,5-dichlorophenylboronic acid
• Synonyms: 4-Benzyloxy-3,5-dichlorobenzeneboronic acid; 4-(BENZYLOXY)-3,5-DICHLOROPHENYLBORONIC ACID

Database IDs

• CAS Number: 1003298-85-8
• MDL Number: MFCD04039002
• PubChem SID: 162078150
• PubChem CID: 4197353

CALCULATED PROPERTIES

• Acid pKa: 8.693991
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.199424
• LogD (pH = 7.4): 4.1782875
• Log P: 4.1997
• Molar Refractivity: 71.2889 cm^3
• Polarizability: 29.44404 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 98%