3,4,5-Trichlorpyridazin

3,4,5-Trichloropyridazine

HCID 70111CAS 14161-11-6

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Grundinformationen

Standard-SMILES: Clc1cnnc(Cl)c1Cl
InChIKey: GBAOOJAWDCNOGO-UHFFFAOYSA-N
Summenformel: C4HCl3N2
Durchschnittliche Molmasse: 183,42 g/mol
Monoisotopische Masse: 181,92053107

Überblick

RN not in Chemline 10/88; RN from Toxlit

Namen und Bezeichner

Bevorzugter Name: 3,4,5-Trichloropyridazine
IUPAC: 3,4,5-trichloropyridazine
Lokaler Name: 3,4,5-Trichlorpyridazin
Englischer Name: 3,4,5-Trichloropyridazine
Summenformel: C4HCl3N2
Molmasse: 183.42

Namen und Synonyme

3,4,5-Trichloropyridazine14161-11-6Pyridazine, 3,4,5-trichloro-5ESP23PLR6NSC-75074DTXSID80931141RefChem:90912DTXCID001359856238-006-2MFCD00006464EINECS 238-006-23,4,5-Trichloro-pyridazine

Weitere Namen anzeigen

3,4,5-Trichloro-1,2-diazine3,4,5-TrichL3,4,5-Trichlorpyridazin3,4,5-TrichlorpyridazinePyridazine,3,4,5-trichloro-3,4,5-TRICHLOROPYRIDAZINE 98%3,4,5-TRICHLOROPYRIDAZINE ISO 9001：2015 REACH

trichloropyridazineNSC 75074UNII-5ESP23PLR6NCIOpen2_000813SCHEMBL384814SCHEMBL10706580SCHEMBL30124861GBAOOJAWDCNOGO-UHFFFAOYSA-

Datenbank-Bezeichner

CAS: 14161-11-6、873-40-5
PubChem CID: 70111
DTXSID: DTXSID80931141
UNII: 5ESP23PLR6
EC Number: 238-006-2
Nikkaji: J268B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,1
Polarare Oberfläche (TPSA): 25,8 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 9
Formalladung: 0
Komplexität: 99,8

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy

Physikochemische Eigenschaften

Schmelzpunkt: 56 · 56-58 °C
Siedepunkt: 117 · 117-118 °C(Press: 14-15 Torr)
Dichte: 1.641 · 1.641±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Aggregatzustand: Pale lemon chunks / flakes
pka: -2.14 · -2.14±0.10(Predicted)
InChI: InChI=1S/C4HCl3N2/c5-2-1-8-9-4(7)3(2)6/h1H
InChIKey: GBAOOJAWDCNOGO-UHFFFAOYSA-N
SMILES: C1(Cl)=NN=CC(Cl)=C1Cl

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (95.3%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P272, P280, P301+P316, P302+P352, P305+P351+P338, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 3 (95.3%)

Sicherheitsdaten

ridadr: 1759
hs_code: 2933998090
risk_code: 22-36/38-43
hazard_code: Xi,Xn
safety_code: 26
hazard_class: 8
packing_group: III

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden3,4,5-Trichloropyridazine is an important nitrogen-containing heterocyclic compound, primarily used in the fine chemicals industry as a key intermediate in the synthesis of pharmaceuticals and agrochemicals. Due to the presence of multiple chlorine atoms in its molecular structure that readily undergo nucleophilic substitution reactions, it is widely used as a starting material for constructing complex pyridazine derivatives.