(6-chloropyridin-3-yl)boronic acid

• ChemBase ID: 12395
• Molecular Formular: C5H5BClNO2
• Molecular Mass: 157.3627
• Monoisotopic Mass: 157.01018649
• SMILES: c1(cnc(cc1)Cl)B(O)O
• Canonical SMILES: Clc1ccc(cn1)B(O)O
• InChI: InChI=1S/C5H5BClNO2/c7-5-2-1-4(3-8-5)6(9)10/h1-3,9-10H
• InChIKey: WPAPNCXMYWRTTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-chloropyridin-3-yl)boronic acid
• IUPAC Traditional name: 6-chloropyridin-3-ylboronic acid
• Synonyms: 6-Chloro-3-pyridylboronic acid; 6-Chloropyridine-3-boronic acid; 2-Chloropyridine-5-boronic acid; 2-Chloro-5-pyridineboronic acid; 6-Chloro-3-pyridinylboronic acid; (6-chloropyridin-3-yl)boranediol; 6-氯吡啶-3-硼酸; 2-氯-5-吡啶硼酸; 6-氯-3-吡啶硼酸

Database IDs

• CAS Number: 444120-91-6
• EC Number: 000-000-0
• MDL Number: MFCD03094998
• Beilstein Number: 9119810
• PubChem SID: 24882850; 160975702
• PubChem CID: 3845034

CALCULATED PROPERTIES

• Acid pKa: 8.3977585
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2160524
• LogD (pH = 7.4): 1.1752161
• Log P: 1.2166
• Molar Refractivity: 34.3127 cm^3
• Polarizability: 14.626058 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154-157°C; 165 - 167°C; 165 °C(lit.)
• Hydrophobicity(logP): 0.895

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37; 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
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥95.0%; 95%; 96%; 97%; 98%
• Empirical Formula (Hill Notation): C5H5BClNO2

DETAILS

Sigma Aldrich - 637386

Other Notes
Contains varying amounts of anhydride
Packaging
1, 5 g in glass bottle