(2-chloro-4-hydroxyphenyl)boronic acid

• ChemBase ID: 288680
• Molecular Formular: C6H6BClO3
• Molecular Mass: 172.37404
• Monoisotopic Mass: 172.00985213
• SMILES: OB(c1ccc(O)cc1Cl)O
• Canonical SMILES: Oc1ccc(c(c1)Cl)B(O)O
• InChI: InChI=1S/C6H6BClO3/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3,9-11H
• InChIKey: NRBQMBXPVAUMJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloro-4-hydroxyphenyl)boronic acid
• IUPAC Traditional name: 2-chloro-4-hydroxyphenylboronic acid
• Synonyms: 2-Chloro-4-hydroxyphenylboronic acid

Database IDs

• CAS Number: 766549-26-2
• MDL Number: MFCD02684320
• PubChem SID: 180674211
• PubChem CID: 45357613

CALCULATED PROPERTIES

• Acid pKa: 7.8984284
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.8716732
• LogD (pH = 7.4): 1.751096
• Log P: 1.8734
• Molar Refractivity: 37.3892 cm^3
• Polarizability: 16.076628 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%