Methyl 6-chloropyridazine-3-carboxylate

HCID 12379801CAS 65202-50-8

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Basic information

Standard SMILES: COC(=O)c1ccc(Cl)nn1
InChIKey: FPKXYXKLOWAIOX-UHFFFAOYSA-N
Molecular formula: C6H5ClN2O2
Average molar mass: 172.57 g/mol
Monoisotopic mass: 172.00395508

Names & identifiers

Preferred name: Methyl 6-chloropyridazine-3-carboxylate
IUPAC: methyl 6-chloropyridazine-3-carboxylate
English name: Methyl 6-chloropyridazine-3-carboxylate
Molecular formula: C6H5ClN2O2
Molecular weight: 172.57

Names & synonyms

methyl 6-chloropyridazine-3-carboxylate65202-50-8DTXSID10495387RefChem:356299DTXCID10446197691-623-26-chloropyridazine-3-carboxylic acid methyl estermethyl 3-chloropyridazine-6-carboxylateMFCD086948766-chloro-pyridazine-3-carboxylic acid methyl estermethyl 6-chloro-3-pyridazinecarboxylate3-Pyridazinecarboxylic acid, 6-chloro-, methyl ester

Show more names

KML-38CML-037AKOS 91997TERT-BUTYL 4-(2-AM...Methyl 3-chloropyridazine...6-Chloro-3-(methoxycarbonyl)pyridazine

SCHEMBL474101orb1908268SCHEMBL29552833TNU0728FPKXYXKLOWAIOX-UHFFFAOYSA-NSBB053957AKOS000265217methyl 6-chloropyridazin-3-carboxylate

Database identifiers

CAS: 65202-50-8
PubChem CID: 12379801
DTXSID: DTXSID10495387
EC Number: 691-623-2

Properties

Computed structural properties

XLogP: -0.2
Topological polar surface area: 52.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 154

Physicochemical properties

Melting point: 145 °C · 145 °C(Solv: ligroine (8032-32-4))
Boiling point: 310.9 · 310.9±22.0 °C(Predicted)
Density: 1.372 · 1.372±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
form: powder
pka: -1.06 · -1.06±0.10(Predicted)
color: Grey
InChI: InChI=1S/C6H5ClN2O2/c1-11-6(10)4-2-3-5(7)9-8-4/h2-3H,1H3
InChIKey: FPKXYXKLOWAIOX-UHFFFAOYSA-N
SMILES: C1(C(OC)=O)=NN=C(Cl)C=C1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H332-H335
Precautionary statements: 261 · P261-P280-P305+P351+P338
Hazard Codes: Xi
HazardClass: IRRITANT
HS Code: 29335990 · 29335990

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (60%): Harmful if swallowed [Warning Acute toxicity, oral]

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

Aggregated GHS information provided per 5 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (60%)

Safety data

hs_code: 29335990
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_class: IRRITANT
Hazard statements: H302-H315-H319-H332-H335
Precautionary statements: P261-P280-P305+P351+P338

Chemistry & industry

Applications

Uses6-Chlorpyridazine-3-carboxylic acid methyl ester is a carboxylic acid ester compound that can be used as a key intermediate in the synthesis of compounds with lipid-lowering, anti-tumor proliferation activity, and pesticides.