1H-Pyrazole, 4-chloro-

HCID 27524CAS 15878-00-9

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Grundinformationen

Standard-SMILES: Clc1cn[nH]c1
InChIKey: BADSZRMNXWLUKO-UHFFFAOYSA-N
Summenformel: C3H3ClN2
Durchschnittliche Molmasse: 102,52 g/mol
Monoisotopische Masse: 101,99847578

Namen und Bezeichner

Bevorzugter Name: 1H-Pyrazole, 4-chloro-
IUPAC: 4-chloro-1H-pyrazole
Englischer Name: 4-Chloropyrazole
Summenformel: C3H3ClN2
Molmasse: 102.52

Namen und Synonyme

4-Chloropyrazole15878-00-91H-Pyrazole, 4-chloro-PYRAZOLE, 4-CHLORO-BRN 0106355L-21842DTXSID901665235-23-04-00164 (Beilstein Handbook Reference)RefChem:438949DTXCID00890141H-Pyrazole, 4-chloro-(9CI)800-621-4

Weitere Namen anzeigen

AKOS B0014644-clopyrazole4-chloro-pyrazolVITAS-BB TBB000653ART-CHEM-BB B0014644-chloro-1h-pyrazol4-Chloropyrazole >

4-Chloro-1H-pyrazole4-chloro pyrazoleMFCD001596344 -chloropyrazoleSCHEMBL44337CHEMBL12337764-Chloro-1H-pyrazole, AldrichCPRAKOS000304502

Datenbank-Bezeichner

CAS: 15878-00-9
PubChem CID: 27524
DTXSID: DTXSID90166523
ChEMBL: CHEMBL1233776
EC Number: 800-621-4
Nikkaji: J117.167D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,2
Polarare Oberfläche (TPSA): 28,7 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 0
Schwere Atome: 6
Formalladung: 0
Komplexität: 48,1

Physikochemische Eigenschaften

Schmelzpunkt: 75 · 75-76 ºC
Siedepunkt: 220 · 220 ºC
Dichte: 1.405 · 1.405
Flammpunkt: 99 · 99 ºC
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Aggregatzustand: powder to crystal
pka: 12.71 · 12.71±0.50(Predicted)
Farbe: White to Almost white
InChI: InChI=1S/C3H3ClN2/c4-3-1-5-6-2-3/h1-2H,(H,5,6)
InChIKey: BADSZRMNXWLUKO-UHFFFAOYSA-N
SMILES: N1C=C(Cl)C=N1
CAS Datenbank: 15878 · 15878-00-9(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

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

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+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 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Sicherheitsdaten

wgk: WGK 3
hs_code: 2933199090
RTECS-Nr.: UQ6445000
risk_code: 36/37/38-22
hazard_code: Xi,Xn
safety_code: 26-36/37/39
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Sens. 1

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden4-Chloropyrazole serves as a starting material for the synthesis of 4-chloro-3,5-dinitropyrazole via nitration with sulfonitric acid[6]. It acts as a ligand in the stepwise photosubstitution reaction to synthesize the ruthenium complex cis-[Ru(bpy)2(Clpz)(ClpzH)]2+[7].