(4-chloro-2,6-dimethoxyphenyl)boronic acid

• ChemBase ID: 812729
• Molecular Formular: C8H10BClO4
• Molecular Mass: 216.4266
• Monoisotopic Mass: 216.03606688
• SMILES: B(O)(O)c1c(cc(cc1OC)Cl)OC
• Canonical SMILES: COc1cc(Cl)cc(c1B(O)O)OC
• InChI: InChI=1S/C8H10BClO4/c1-13-6-3-5(10)4-7(14-2)8(6)9(11)12/h3-4,11-12H,1-2H3
• InChIKey: VNYKXENLVGSAOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chloro-2,6-dimethoxyphenyl)boronic acid
• IUPAC Traditional name: 4-chloro-2,6-dimethoxyphenylboronic acid
• Synonyms: 4-CHLORO-2,6-DIMETHOXYPHENYLBORONIC ACID

Database IDs

• CAS Number: 1067228-90-3

CALCULATED PROPERTIES

• Acid pKa: 8.095361
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6513047
• LogD (pH = 7.4): 1.57297
• Log P: 1.6524
• Molar Refractivity: 48.3347 cm^3
• Polarizability: 20.524763 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%