(4-chloro-3-hydroxyphenyl)boronic acid

• ChemBase ID: 291466
• Molecular Formular: C6H6BClO3
• Molecular Mass: 172.37404
• Monoisotopic Mass: 172.00985213
• SMILES: Oc1cc(B(O)O)ccc1Cl
• Canonical SMILES: OB(c1ccc(c(c1)O)Cl)O
• InChI: InChI=1S/C6H6BClO3/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,9-11H
• InChIKey: XMMHXKOVZNBHSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chloro-3-hydroxyphenyl)boronic acid
• IUPAC Traditional name: 4-chloro-3-hydroxyphenylboronic acid
• Synonyms: (4-Chloro-3-hydroxyphenyl)boronic acid

Database IDs

• CAS Number: 915201-06-8
• MDL Number: MFCD10697413
• PubChem SID: 180676997
• PubChem CID: 46739471

CALCULATED PROPERTIES

• Acid pKa: 7.3666706
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.8675499
• LogD (pH = 7.4): 1.5486225
• Log P: 1.8734
• Molar Refractivity: 37.3892 cm^3
• Polarizability: 16.088064 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%