(5-chloropyridin-3-yl)boronic acid

• ChemBase ID: 64495
• Molecular Formular: C5H5BClNO2
• Molecular Mass: 157.3627
• Monoisotopic Mass: 157.01018649
• SMILES: c1(B(O)O)cc(Cl)cnc1
• Canonical SMILES: OB(c1cncc(c1)Cl)O
• InChI: InChI=1S/C5H5BClNO2/c7-5-1-4(6(9)10)2-8-3-5/h1-3,9-10H
• InChIKey: NJXYBTMCTZAUEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-chloropyridin-3-yl)boronic acid
• IUPAC Traditional name: 5-chloropyridin-3-ylboronic acid
• Synonyms: (3-Chloro-5-pyridyl)boronic acid; (3-Chloropyridin-5-yl)boronic acid; (5-Chloropyridin-3-yl)boronic acid; 3-Chloropyridine-5-boronic acid; 5-Chloropyridine-3-boronic acid; 5-Chloro-3-pyridineboronic acid; 5-Chloropyridine-3-boronic acid; 5-Chloropyridine-3-boronic acid; 3-氯吡啶-5-硼酸; 5-氯吡啶-3-硼酸; 5-氯-3-吡啶硼酸; 5-氯吡啶-3-硼酸

Database IDs

• CAS Number: 872041-85-5
• MDL Number: MFCD06798243
• PubChem SID: 162030234
• PubChem CID: 20111877

CALCULATED PROPERTIES

• Acid pKa: 8.285194
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.84504604
• LogD (pH = 7.4): 0.79298604
• Log P: 0.8459
• Molar Refractivity: 33.2514 cm^3
• Polarizability: 14.576675 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 255-260 °C

Safety Information

• Storage Warning: Harmful; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95%; 95%; 97%; 98%
• Empirical Formula (Hill Notation): C5H5BClNO2

DETAILS

Sigma Aldrich - 721034

Packaging
1 g in glass bottle