3-Picolyl chloride hydrochloride

Base Information

• Chemical Name: 3-Picolyl chloride hydrochloride
• CAS No.: 6959-48-4
• Molecular Formula: C6H6ClN^.HCl
• Molecular Weight: 164.034
• Hs Code.: 2933.39
• European Community (EC) Number: 230-150-4
• NSC Number: 66482
• UN Number: 2811
• UNII: BQA8FYP4YN
• DSSTox Substance ID: DTXSID6020309
• Wikidata: Q27274816
• ChEMBL ID: CHEMBL3182495
• Mol file: 6959-48-4.mol

Synonyms:Pyridine,3-(chloromethyl)-, hydrochloride (8CI,9CI);(Pyridin-3-yl)methyl chloridehydrochloride;3-(Chloromethyl)pyridine hydrochloride;3-(Chloromethyl)pyridinemonohydrochloride;3-Picolyl chloride hydrochloride;3-Pyridylmethyl chloridehydrochloride;

Chemical Property of 3-Picolyl chloride hydrochloride

Chemical Property:

• Appearance/Colour: White to pale brown solid
• Melting Point: 137-143 °C
• Boiling Point: 210 °C at 760 mmHg
• Flash Point: 100.5 °C
• PSA: 12.89000
• LogP: 2.62240
• Storage Temp.: Store at RT.
• Sensitive.: Hygroscopic
• Water Solubility.: >=10 g/100 mL at 19 ºC
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 162.9955546
• Heavy Atom Count: 9
• Complexity: 65.5
• Transport DOT Label: Poison

Purity/Quality:

98% ^*data from raw suppliers

3-(Chloromethyl)pyridine hydrochloride ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn, C, T
• Hazard Codes: Xn,C,T
• Statements: 22-36/37/38-45-20/21/22-34
• Safety Statements: 26-36-53-45-36/37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Nitrogen Compounds -> Pyridines
• Canonical SMILES: C1=CC(=CN=C1)CCl.Cl

Technology Process of 3-Picolyl chloride hydrochloride

There total 4 articles about 3-Picolyl chloride hydrochloride which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 93.26%

3-Methylpyridine (108-99-6) → 3-chloromethylpyridinium chloride (6959-48-4)

Guidance literature:

3-Methylpyridine; With hydrogenchloride; at 0 ℃; for 9h; under 760.051 Torr; Large scale;

With chlorine; at 110 - 125 ℃; for 8h; Temperature; Large scale;

Reference yield: 86.0%

3-hydroxymethylpyridin (100-55-0) → 3-chloromethylpyridinium chloride (6959-48-4)

Guidance literature:

With thionyl chloride; at 60 ℃; for 16h;

DOI:10.1002/cmdc.201500335

Reference yield:

3-pyridinecarboxaldehyde (500-22-1) → 3-chloromethylpyridinium chloride (6959-48-4)

Guidance literature:

Multi-step reaction with 2 steps

1: sodium tetrahydroborate; methanol / 8 h / 0 - 20 °C

2: thionyl chloride / chloroform / 0 °C / Reflux

With methanol; sodium tetrahydroborate; thionyl chloride; In chloroform;

upstream raw materials:

3-hydroxymethylpyridin

3-pyridinecarboxaldehyde

3-Methylpyridine

nicotinic acid

Downstream raw materials:

3-pyridinylacetonitrile

allyl-[3]pyridylmethyl-amine

2-((pyridin-3-ylmethyl)thio)pyridine

(γ-n-butyl α-3-picolyl) methotrexate

Refernces

Synthesis, optical properties and protonation of chlorophyll derivatives appending a pyridyl group in the C3-substituent

10.1016/j.dyepig.2015.03.006

The research focuses on the synthesis, optical properties, and protonation of chlorophyll-a (Chl-a) derivatives that have a 2-(2/3/4-pyridyl)ethenyl group at the C3 position. The derivatives were synthesized using the Wittig reaction on methyl pyropheophorbide-d, which involved reactants such as 2/3/4-(chloromethyl)pyridine hydrochloride and triphenylphosphine. The resulting olefins were then subjected to catalytic hydrogenation using PtO2 in a mixed solvent of acetone and ethanol to yield the corresponding regioisomers. The optical properties of these derivatives were analyzed using visible absorption and fluorescence emission spectra, with the longest wavelength (Qy) maxima shifting bathochromically based on the linker between the chlorin and pyridyl moieties. Protonations were conducted by titrating the synthetic chlorophyll-pyridine conjugates with trifluoroacetic acid in chloroform, and the resulting visible spectral changes indicated the order of protonation. The analyses included the determination of association constants, high-resolution mass spectrometry (HRMS), and nuclear magnetic resonance (NMR) spectroscopy.

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