(3-chloro-2-methoxyphenyl)boronic acid

• ChemBase ID: 796617
• Molecular Formular: C7H8BClO3
• Molecular Mass: 186.40062
• Monoisotopic Mass: 186.0255022
• SMILES: B(O)(O)c1c(c(ccc1)Cl)OC
• Canonical SMILES: COc1c(Cl)cccc1B(O)O
• InChI: InChI=1S/C7H8BClO3/c1-12-7-5(8(10)11)3-2-4-6(7)9/h2-4,10-11H,1H3
• InChIKey: VHQABGUEHFRBRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-chloro-2-methoxyphenyl)boronic acid
• IUPAC Traditional name: 3-chloro-2-methoxyphenylboronic acid
• Synonyms: (3-Chloro-2-Methoxyphenyl)boronic acid

Database IDs

• CAS Number: 179898-50-1

CALCULATED PROPERTIES

• Acid pKa: 8.334909
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9044688
• LogD (pH = 7.4): 1.8576095
• Log P: 1.9051
• Molar Refractivity: 41.8715 cm^3
• Polarizability: 17.979921 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%