Ethyl 6-chloropyridazine-3-carboxylate

HCID 10352425CAS 75680-92-1

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Basic information

Standard SMILES: CCOC(=O)c1ccc(Cl)nn1
InChIKey: GVSVPKDEHFOXSW-UHFFFAOYSA-N
Molecular formula: C7H7ClN2O2
Average molar mass: 186.59 g/mol
Monoisotopic mass: 186.01960514

Names & identifiers

Preferred name: Ethyl 6-chloropyridazine-3-carboxylate
IUPAC: ethyl 6-chloropyridazine-3-carboxylate
English name: 6-Chloro-pyridazine-3-carboxylic acid ethyl ester
Molecular formula: C7H7ClN2O2
Molecular weight: 186.6

Names & synonyms

75680-92-1Ethyl 6-chloropyridazine-3-carboxylateEthyl 6-chloro-3-pyridazinecarboxylate6-Chloro-pyridazine-3-carboxylic acid ethyl esterMFCD099081683-Pyridazinecarboxylic acid, 6-chloro-, ethyl ester6-Chloropyridazine-3-carboxylic acid ethyl ester6-chloro-3-pyridazinecarboxylic acid ethyl esterSCHEMBL2473041DTXSID50438516GVSVPKDEHFOXSW-UHFFFAOYSA-NCS-D1635

Show more names

ethyl 4-chloropyriMidine-2-carboxylate6-chlorodazine-3-ethyl formate6-Chloro-pyridazine-3-carboxylic acid ethyl ester ISO 9001：2015 REACH

Ethyl6-chloro-3-pyridazinecarboxylateAKOS005208523DS-0299Ethyl 3-chloropyridazine-6-carboxylatePB43415ethyl 6-chloro-3-pyridazine carboxylateSY007130DB-031168

Database identifiers

CAS: 75680-92-1
PubChem CID: 10352425
DTXSID: DTXSID50438516
EC Number: 185-135-4
Nikkaji: J1.586.824D

Properties

Computed structural properties

XLogP: 0.1
Topological polar surface area: 52.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 12
Formal charge: 0
Complexity: 165

Experimental & physicochemical properties

LogP0.12

Physicochemical properties

Melting point: 147 · 147-149 °C
Boiling point: 320.1 · 320.1±22.0 °C(Predicted)
Density: 1.311 · 1.311±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
form: Crystalline Powder
pka: -0.94 · -0.94±0.10(Predicted)
color: White to off-white
InChI: InChI=1S/C7H7ClN2O2/c1-2-12-7(11)5-3-4-6(8)10-9-5/h3-4H,2H2,1H3
InChIKey: GVSVPKDEHFOXSW-UHFFFAOYSA-N
SMILES: C1(C(OCC)=O)=NN=C(Cl)C=C1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501
HS Code: 29339980 · 29339980

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

hs_code: 29339980
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501

Chemistry & industry

Applications · 1 item

UsesEthyl 6-Chloropyridazine-3-carboxylate is a useful research chemical compound used in the preparation of hetero-substituted pyridazine derivatives using alkylation of chloropyridazinecarboxylate followed by cross-coupling and heterocyclization.