(2-chloro-6-hydroxyphenyl)boronic acid

• ChemBase ID: 291465
• Molecular Formular: C6H6BClO3
• Molecular Mass: 172.37404
• Monoisotopic Mass: 172.00985213
• SMILES: Oc1c(B(O)O)c(Cl)ccc1
• Canonical SMILES: OB(c1c(O)cccc1Cl)O
• InChI: InChI=1S/C6H6BClO3/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,9-11H
• InChIKey: HPTKHPAGOMESFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloro-6-hydroxyphenyl)boronic acid
• IUPAC Traditional name: 2-chloro-6-hydroxyphenylboronic acid
• Synonyms: (2-Chloro-6-hydroxyphenyl)boronic acid

Database IDs

• CAS Number: 958646-70-3
• MDL Number: MFCD18393225
• PubChem SID: 180676996
• PubChem CID: 54758882

CALCULATED PROPERTIES

• Acid pKa: 8.090656
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.8722926
• LogD (pH = 7.4): 1.7929856
• Log P: 1.8734
• Molar Refractivity: 37.3892 cm^3
• Polarizability: 16.07797 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%