(3-chloro-2-hydroxyphenyl)boronic acid

• ChemBase ID: 806159
• Molecular Formular: C6H6BClO3
• Molecular Mass: 172.37404
• Monoisotopic Mass: 172.00985213
• SMILES: B(O)(O)c1c(c(ccc1)Cl)O
• Canonical SMILES: OB(c1cccc(c1O)Cl)O
• InChI: InChI=1S/C6H6BClO3/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,9-11H
• InChIKey: UCAKTFSAEMHJJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-chloro-2-hydroxyphenyl)boronic acid
• IUPAC Traditional name: 3-chloro-2-hydroxyphenylboronic acid
• Synonyms: 3-CHLORO-2-HYDROXYPHENYLBORONIC ACID

Database IDs

• CAS Number: 951655-50-8

CALCULATED PROPERTIES

• Acid pKa: 8.136601
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.8724027
• LogD (pH = 7.4): 1.7997454
• Log P: 1.8734
• Molar Refractivity: 37.3892 cm^3
• Polarizability: 16.084482 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%