(3-chloro-4-hydroxyphenyl)boronic acid

• ChemBase ID: 32788
• Molecular Formular: C6H6BClO3
• Molecular Mass: 172.37404
• Monoisotopic Mass: 172.00985213
• SMILES: c1(cc(c(cc1)O)Cl)B(O)O
• Canonical SMILES: OB(c1ccc(c(c1)Cl)O)O
• InChI: InChI=1S/C6H6BClO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9-11H
• InChIKey: WWQIKFZZILXJHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-chloro-4-hydroxyphenyl)boronic acid
• IUPAC Traditional name: 3-chloro-4-hydroxyphenylboronic acid
• Synonyms: (3-Chloro-4-hydroxyphenyl)boronic acid; 3-Chloro-4-hydroxyphenylboronic acid; 4-Borono-2-chlorophenol; 3-Chloro-4-hydroxybenzeneboronic acid 96%

Database IDs

• CAS Number: 182344-13-4
• MDL Number: MFCD09258739
• PubChem SID: 160996095
• PubChem CID: 22125373

CALCULATED PROPERTIES

• Acid pKa: 7.131653
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.863399
• LogD (pH = 7.4): 1.4141937
• Log P: 1.8734
• Molar Refractivity: 37.3892 cm^3
• Polarizability: 16.08256 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223-228°C

Safety Information

• Storage Warning: IRRITANT, KEEP COLD; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%