(5-chloro-2-hydroxyphenyl)boronic acid

• ChemBase ID: 88849
• Molecular Formular: C6H6BClO3
• Molecular Mass: 172.37404
• Monoisotopic Mass: 172.00985213
• SMILES: B(c1c(ccc(c1)Cl)O)(O)O
• Canonical SMILES: Clc1ccc(c(c1)B(O)O)O
• InChI: InChI=1S/C6H6BClO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9-11H
• InChIKey: GGZASRFCRAZNPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-chloro-2-hydroxyphenyl)boronic acid
• IUPAC Traditional name: 5-chloro-2-hydroxyphenylboronic acid
• Synonyms: 2-Borono-4-chlorophenol; 5-Chloro-2-hydroxybenzeneboronic acid 97%; 5-CHLORO-2-HYDROXYPHENYLBORONIC ACID; 5-Chloro-2-hydroxyphenylboronic acid; 5-Chloro-2-hydroxybenzeneboronic acid; 5-氯-2-羟基苯硼酸

Database IDs

• CAS Number: 89488-25-5
• MDL Number: MFCD06659863
• PubChem SID: 162075747
• PubChem CID: 23005362

CALCULATED PROPERTIES

• Acid pKa: 8.302272
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.8727194
• LogD (pH = 7.4): 1.8223053
• Log P: 1.8734
• Molar Refractivity: 37.3892 cm^3
• Polarizability: 16.059782 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166-170°C; 166-170°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%