(2-chloro-5-hydroxyphenyl)boronic acid

• ChemBase ID: 87653
• Molecular Formular: C6H6BClO3
• Molecular Mass: 172.37404
• Monoisotopic Mass: 172.00985213
• SMILES: B(c1c(ccc(c1)O)Cl)(O)O
• Canonical SMILES: Oc1ccc(c(c1)B(O)O)Cl
• InChI: InChI=1S/C6H6BClO3/c8-6-2-1-4(9)3-5(6)7(10)11/h1-3,9-11H
• InChIKey: SLAPQAZQRNMJLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloro-5-hydroxyphenyl)boronic acid
• IUPAC Traditional name: 2-chloro-5-hydroxyphenylboronic acid
• Synonyms: 2-Chloro-5-hydroxybenzeneboronic acid 98%; 2-Chloro-5-hydroxyphenylboronic acid; 2-Chloro-5-hydroxybenzeneboronic acid; (2-Chloro-5-hydroxyphenyl)boronic acid; 2-CHLORO-5-HYDROXYBENZENEBORONIC ACID; 2-氯-5-羟基苯硼酸

Database IDs

• CAS Number: 913835-71-9
• MDL Number: MFCD08689478
• PubChem SID: 162074693
• PubChem CID: 44119342

CALCULATED PROPERTIES

• Acid pKa: 8.062966
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.8722184
• LogD (pH = 7.4): 1.7872448
• Log P: 1.8734
• Molar Refractivity: 37.3892 cm^3
• Polarizability: 16.06876 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 263-265°C; 263-265°C

Safety Information

• Storage Warning: Irritant/Keep Cold
• 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: 98%