(2,5-dichloropyridin-4-yl)boronic acid

• ChemBase ID: 64835
• Molecular Formular: C5H4BCl2NO2
• Molecular Mass: 191.80776
• Monoisotopic Mass: 190.97121413
• SMILES: c1c(ncc(c1B(O)O)Cl)Cl
• Canonical SMILES: Clc1ncc(c(c1)B(O)O)Cl
• InChI: InChI=1S/C5H4BCl2NO2/c7-4-2-9-5(8)1-3(4)6(10)11/h1-2,10-11H
• InChIKey: BEJJMDOFMZCRST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,5-dichloropyridin-4-yl)boronic acid
• IUPAC Traditional name: 2,5-dichloropyridin-4-ylboronic acid
• Synonyms: 2,5-Dichloropyridine-4-boronic acid; 2,5-Dichloropyridine-4-boronic acid; 2,5-二氯吡啶-4-硼酸

Database IDs

• CAS Number: 847664-64-6; 847664-64-62
• MDL Number: MFCD06798254
• PubChem SID: 162030574
• PubChem CID: 12177416

CALCULATED PROPERTIES

• Acid pKa: 8.139183
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7336098
• LogD (pH = 7.4): 1.6622089
• Log P: 1.7346
• Molar Refractivity: 39.1175 cm^3
• Polarizability: 16.596638 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161-163°C; ca 150°C dec.

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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: 95%; 96%; 97%; 98%