3-(Chloromethyl)pyridin-1-ium chloride
Basic information
- CAS
6959-48-4- Standard SMILES
ClCc1ccc[nH+]c1.[Cl-]- InChIKey
UZGLOGCJCWBBIV-UHFFFAOYSA-N- Molecular formula
- C6H7Cl2N
- Average molar mass
- 164.03 g/mol
- Monoisotopic mass
- 162.9955546
Overview
See also: 3-(Chloromethyl)pyridine hydrochloride (preferred).
Names & identifiers
- Preferred name
- 3-(Chloromethyl)pyridin-1-ium chloride
- IUPAC
- 3-(chloromethyl)pyridin-1-ium chloride
- English name
- 3-Picolyl chloride hydrochloride
- Molecular formula
- C6H7Cl2N
- Molecular weight
- 164.03
Names & synonyms
3-(CHLOROMETHYL)PYRIDINE HYDROCHLORIDEnci-c038383-pyridine. HClWLN: T6NJ C1G &GH3-PicolylChlorideHcl3-Picolyl chloride hPicolyl Chloride HclRupatadine impurity 10Rupatadine Impurity 7 HClRupatadine Impurity 4 HCl
Database identifiers
- CAS
6959-48-4- PubChem CID
- 57775996
Properties
Computed structural properties
- Topological polar surface area
- 14.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 68.1
Physicochemical properties
- Melting point
- 137 · 137-143 °C(lit.)
- storage temp.
- 2 · Inert atmosphere,2-8°C
- form
- Crystalline Needles or Powder
- color
- White to beige
- Water Solubility
- 10 g/100 · >=10 g/100 mL at 19 ºC
- Sensitive
- Hygroscopic
- BRN
- 3689156 · 3689156
- InChI
- InChI=1S/C6H6ClN.ClH/c7-4-6-2-1-3-8-5-6;/h1-3,5H,4H2;1H
- InChIKey
- UZGLOGCJCWBBIV-UHFFFAOYSA-N
- SMILES
- C1(CCl)C=NC=CC=1.Cl
- Toxicology and Carcinogenesis
- 3 · Bioassay of 3-(Chloromethyl)pyridine Hydrochloride for Possible Carcinogenicity (CASRN 6959-48-4)
- CAS DataBase Reference
- 6959 · 6959-48-4(CAS DataBase Reference)
- FDA UNII
- 8 FYP4YN · BQA8FYP4YN
- EPA Substance Registry System
- 3 · 3-(Chloromethyl)pyridine hydrochloride (6959-48-4)
- UNSPSC Code
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- F
- 3-10
- PPE
- Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
- wgk
- 3
- rtecs
- US7000000
- ridadr
- 2811
- hs_code
- 29333999
- risk_code
- 22-36/37/38-45-20/21/22-34
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07,GHS08
- hazard_code
- Xn,C,T
- hazard_note
- Corrosive
- safety_code
- 26-36-53-45-36/37/39
- hazard_class
- 8
- Storage Class
- 8A - Combustible corrosive hazardous materials
- packing_group
- III
- Hazard statements
- H302-H314-H341
- Hazard Classifications
- Acute Tox. 4 OralEye Dam. 1Muta. 2Skin Corr. 1B
- Precautionary statements
- P260-P280-P301+P312-P303+P361+P353-P304+P340+P310-P305+P351+P338
- Hazardous Substances Data
- 6959-48-4(Hazardous Substances Data)
Chemistry & industry
Applications
Uses3-(Chloromethyl)pyridine Hydrochloride (also known as 3-Picolyl chloride hydrochloride) has been used as a reactant for the synthesis of (E)-3-((1H-Indazol-6-yl)methylene)indolin-2-one derivatives as Polo-like kinase 4 (PLK4) inhibitors.
General DescriptionYellow powder or yellow-tan solid with an irritating odor.
Upstream & downstream products
Upstream raw materials
Downstream products
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