(3-chloropyridin-4-yl)boronic acid

• ChemBase ID: 64159
• Molecular Formular: C5H5BClNO2
• Molecular Mass: 157.3627
• Monoisotopic Mass: 157.01018649
• SMILES: c1(B(O)O)c(Cl)cncc1
• Canonical SMILES: OB(c1ccncc1Cl)O
• InChI: InChI=1S/C5H5BClNO2/c7-5-3-8-2-1-4(5)6(9)10/h1-3,9-10H
• InChIKey: JLIHQPWLAOYTRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-chloropyridin-4-yl)boronic acid
• IUPAC Traditional name: 3-chloropyridin-4-ylboronic acid
• Synonyms: 4-Borono-3-chloropyridine; 3-Chloropyridine-4-boronic acid; 3-Chloro-4-pyridineboronic acid; 3-Chloropyridine-4-boronic acid; (3-Chloropyridin-4-yl)boronic acid; 3-氯吡啶-4-硼酸

Database IDs

• CAS Number: 458532-98-4
• MDL Number: MFCD03425942
• PubChem SID: 162029898
• PubChem CID: 3861877

CALCULATED PROPERTIES

• Acid pKa: 8.228224
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.845081
• LogD (pH = 7.4): 0.7860549
• Log P: 0.8459
• Molar Refractivity: 33.2514 cm^3
• Polarizability: 14.58597 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95-97°C; 95-97°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon/Store at -20°C; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• 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: 96%; 98%