Basic information
- Standard SMILES
O=[N+]([O-])c1ccc(Cl)nc1Cl- InChIKey
SHCWQWRTKPNTEM-UHFFFAOYSA-N- Molecular formula
- C5H2Cl2N2O2
- Average molar mass
- 192.98 g/mol
- Monoisotopic mass
- 191.94933266
Names & identifiers
- Preferred name
- 2,6-Dichloro-3-nitropyridine
- IUPAC
- 2,6-dichloro-3-nitropyridine
- English name
- 2,6-Dichloro-3-nitropyridine
- Molecular formula
- C5H2Cl2N2O2
- Molecular weight
- 192.99
Names & synonyms
2,6-Dichloro-3-nitropyridine16013-85-7DTXSID10166803EINECS 240-151-1RefChem:445384DTXCID8089294240-151-1Pyridine, 2,6-dichloro-3-nitro-2,6-dichloro-3-nitro-pyridineMFCD000062343-Nitro-2,6-dichloropyridineKH7F529L8W
Show more names
6-Dichloro-3-nitropyridine26DC3NPTIMTEC-BB SBB0036142,6-Dichloro-3-nitroDichloro-3-nitropyrid2,6-Dichloro-3-nitropyrid...
DICHLORONITROPYRIDINE2,6-Dichloro-3-nitropyridine tech.AC-27682,6-Dichloro-3-nitropyridine, technical grade, 92%Flupirtine Impurity HCholest-4-ene, 3-chloro-, (3|A)-2,6-dichloronitropyridineFT-0651285
Database identifiers
- CAS
16013-85-7- PubChem CID
- 85239
- DTXSID
DTXSID10166803- UNII
- KH7F529L8W
- EC Number
- 240-151-1
- Nikkaji
- J219.937H
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 58.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 161
Experimental & physicochemical properties
LogP1.96
Physicochemical properties
- Melting point
- 55 · 55-60 °C(lit.)
- Boiling point
- 295.5 · 295.5±35.0 °C(Predicted)
- Density
- 1.6791 · 1.6791 (rough estimate)
- refractive index
- 1.61 · 1.6100 (estimate)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- soluble in Methanol
- form
- Liquid
- pka
- -5.76 · -5.76±0.10(Predicted)
- color
- Clear colorless to light yellow
- BRN
- 1619741 · 1619741
- InChI
- InChI=1S/C5H2Cl2N2O2/c6-4-2-1-3(9(10)11)5(7)8-4/h1-2H
- InChIKey
- SHCWQWRTKPNTEM-UHFFFAOYSA-N
- SMILES
- C1(Cl)=NC(Cl)=CC=C1[N+]([O-])=O
- CAS DataBase Reference
- 16013 · 16013-85-7(CAS DataBase Reference)
- FDA UNII
- 7 F529L8W · KH7F529L8W
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H317-H319-H335
- Precautionary statements
- 280 · P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- Hazard Codes
- Xn,Xi
- Risk Statements
- 36 · 36/37/38-42/43-43
- Safety Statements
- 22 · 22-26-36/37-37/39-24-36/37/39
- WGK Germany
- 3 · 3
- HazardClass
- IRRITANT
- HS Code
- 29333990 · 29333990
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (95.8%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (95.8%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- wgk
- 3
- hs_code
- 29333990
- risk_code
- 36/37/38-42/43-43
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- safety_code
- 22-26-36/37-37/39-24-36/37/39
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H317-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3
- Precautionary statements
- P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses2,6-Dichloro-3-nitropyridine was used:in the synthesis of pyridyldifluoroacetatesas starting reagent in the preparation of bicyclooxacalixhetarene
Uses2,6-Dichloro-3-nitropyridine is a starting compound for the synthesis of a sulfide analog of Flupirtine with KV7.2/3 channel opening activity. 2,6-Dichloro-3-nitropyridine can be used in pain research.
General Description2,6-Dichloro-3-nitropyridine undergoes macrocyclic condensation reaction with resorcinol derivatives to yield chiral tetraoxacalix[2]arene[2]pyridines.
Upstream & downstream products
Upstream raw materials
Downstream products
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Additional notes
DefinitionNitropyridine nucleus played a pivotal role in the development of different medicinal agents and in the field of agrochemicals. It is seen from the current literature that pyridine derivatives have been developed and used as insecticidal agents. Nitrated pyridines and their derivatives are important intermediates in synthesis of heterocyclic compounds in dyes and pharmaceutical products. Fused heterocycles containing nitropyridine systems have been associated with several biological and medicinal activities including antiolytic, antiviral and anti-inflammatory profiles.
Related reactions
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