4-Chloro-3-nitro-1,2-dihydropyridin-2-one

HCID 519282

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Basic information

CAS: 165547-79-5
Standard SMILES: O=c1[nH]ccc(Cl)c1[N+](=O)[O-]
InChIKey: UKIZCTHOMJXNIX-UHFFFAOYSA-N
Molecular formula: C5H3ClN2O3
Average molar mass: 174.54 g/mol
Monoisotopic mass: 173.98321964

Names & identifiers

Preferred name: 4-Chloro-3-nitro-1,2-dihydropyridin-2-one
IUPAC: 4-chloro-3-nitro-1H-pyridin-2-one
English name: 4-Chloro-2-hydroxy-3-nitropyridine
Molecular formula: C5H3ClN2O3
Molecular weight: 174.54

Names & synonyms

4-chloro-3-nitro-1,2-dihydropyridin-2-oneRefChem:521363681-337-6165547-79-54-Chloro-2-hydroxy-3-nitropyridine4-chloro-3-nitro-1H-pyridin-2-one4-chloro-3-nitropyridin-2-ol4-CHLORO-3-NITRO-2-PYRIDONE4-chloro-3-nitro-2(1h)-pyridinone4-chloro-3-nitro-pyridin-2-ol2(1H)-Pyridinone, 4-chloro-3-nitro-4-chloro-3-nitropyridin-2(1H)-one

Show more names

4-Chloro-3-Nitro-2-Pyridon2--3--4-

MFCD03093067MFCD097013534-Chloro-3-nitropyridoneAS-428084-Chloro-3-nitro-1,2-dihydropyridin-2-one; 4-Chloro-3-nitro-2-hydroxypyridine; 4-Chloro-3-nitro-2-pyridone; 4-Chloro-3-nitropyridin-2-ol4-Chloro-3-nitro-pyridin-2-one4-Chloro-3-nitro-2-hydroxypyridine4-Chloro-3-nitropyr

Database identifiers

CAS: 165547-79-5
PubChem CID: 519282
DTXSID: DTXSID50333951
EC Number: 681-337-6
Nikkaji: J1.833.043A

Properties

Computed structural properties

XLogP: 0.6
Topological polar surface area: 74.9 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 276

Physicochemical properties

Melting point: 222 · 222-224°C
Boiling point: 283.4 · 283.4±40.0 °C(Predicted)
Density: 1.61 · 1.61±0.1 g/cm3(Predicted)
storage temp.: -20 °C · Inert atmosphere,Store in freezer, under -20°C
form: solid
pka: 6.89 · 6.89±0.10(Predicted)
color: Yellow
Water Solubility: Insoluble in water.
BRN: 149557 · 149557
InChI: InChI=1S/C5H3ClN2O3/c6-3-1-2-7-5(9)4(3)8(10)11/h1-2H,(H,7,9)
InChIKey: UKIZCTHOMJXNIX-UHFFFAOYSA-N
SMILES: C1(=O)NC=CC(Cl)=C1[N+]([O-])=O
CAS DataBase Reference: 165547 · 165547-79-5(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
HS Code: 2933399990 · 2933399990

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 7 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

hs_code: 2933399990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications

Uses4-Chloro-3-nitro-2-pyridone finds an important application as raw material in organic synthesis and pharmaceuticals. It is also used as an intermediate in agrochemicals and dyestuffs.