3,4,5-Trichloropyridazine

HCID 70111

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 14161-11-6
Standard SMILES: Clc1cnnc(Cl)c1Cl
InChIKey: GBAOOJAWDCNOGO-UHFFFAOYSA-N
Molecular formula: C4HCl3N2
Average molar mass: 183.42 g/mol
Monoisotopic mass: 181.92053107

Overview

RN not in Chemline 10/88; RN from Toxlit

Names & identifiers

Preferred name: 3,4,5-Trichloropyridazine
IUPAC: 3,4,5-trichloropyridazine
English name: 3,4,5-Trichloropyridazine
Molecular formula: C4HCl3N2
Molecular weight: 183.42

Names & synonyms

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

Show more names

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-

Database identifiers

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

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 25.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 9
Formal charge: 0
Complexity: 99.8

Experimental & physicochemical properties

SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy

Physicochemical properties

Melting point: 56 · 56-58 °C
Boiling point: 117 · 117-118 °C(Press: 14-15 Torr)
Density: 1.641 · 1.641±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
form: Pale lemon chunks / flakes
pka: -2.14 · -2.14±0.10(Predicted)
Appearance: Light yellow to brown Solid
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
FDA UNII: 5 ESP23PLR6 · 5ESP23PLR6
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
Hazard Codes: Xi,Xn
Risk Statements: 22 · 22-36/38-43
Safety Statements: 26 · 26
RIDADR: 1759 · 1759
HazardClass: 8 · 8
PackingGroup: III
HS Code: 2933998090 · 2933998090

Safety & regulation

GHS classification

GHS Classification · 4 items

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.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (95.3%)

Safety data

ridadr: 1759
hs_code: 2933998090
risk_code: 22-36/38-43
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
safety_code: 26
hazard_class: 8
packing_group: III
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications · 1 item

Uses3,4,5-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.