2-Chlor-4,6-dinitrophenol

2-Chloro-4,6-dinitrophenol

HCID 13681CAS 946-31-6

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Grundinformationen

Standard-SMILES: O=[N+]([O-])c1cc(Cl)c(O)c([N+](=O)[O-])c1
InChIKey: PCBCIXWBAPIVDV-UHFFFAOYSA-N
Summenformel: C6H3ClN2O5
Durchschnittliche Molmasse: 218,55 g/mol
Monoisotopische Masse: 217,97304888

Namen und Bezeichner

Bevorzugter Name: 2-Chloro-4,6-dinitrophenol
IUPAC: 2-chloro-4,6-dinitrophenol
Lokaler Name: 2-Chlor-4,6-dinitrophenol
Englischer Name: 2-CHLORO-4,6-DINITROPHENOL
Summenformel: C6H3ClN2O5
Molmasse: 218.55

Namen und Synonyme

2-Chloro-4,6-dinitrophenolPhenol, 2-chloro-4,6-dinitro-NSC 3NSC 6072EINECS 213-419-0NSC 38993BRN 1980567AI3-14998DTXSID102415484-06-00-01386 (Beilstein Handbook Reference)RefChem:86217DTXCID40164039

Weitere Namen anzeigen

2-Chloro-4LABOTEST-BB LT000003512-Chlor-4,6-dinitrophenol2-Chloro-4,6-dinitrophenol 97%

213-419-0PCBCIXWBAPIVDV-UHFFFAOYSA-N946-31-66-CHLORO-2,4-DINITROPHENOLUSAF DO-602,4-Dinitro-6-chlorophenolC6H3ClN2O5MFCD00024234

Datenbank-Bezeichner

CAS: 946-31-6
PubChem CID: 13681
DTXSID: DTXSID10241548
ChEMBL: CHEMBL3347428
EC Number: 213-419-0
Nikkaji: J50.121B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,7
Polarare Oberfläche (TPSA): 112 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 0
Schwere Atome: 14
Formalladung: 0
Komplexität: 250

Physikochemische Eigenschaften

Schmelzpunkt: 110 · 110-114 °C (lit.)
InChI: 1S/C6H3ClN2O5/c7-4-1-3(8(11)12)2-5(6(4)10)9(13)14/h1-2,10H
InChIKey: PCBCIXWBAPIVDV-UHFFFAOYSA-N
SMILES: Oc1c(Cl)cc(cc1[N+]([O-])=O)[N+]([O-])=O
CAS Datenbank: 946 · 946-31-6(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 2
ridadr: UN 3335
hs_code: 2908990000
RTECS-Nr.: SK4200000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden2-Chloro-4,6-dinitrophenol was used in identification of components in chemical waste water and in effluents from biological wastewater treatment plant using electrospray ionization and tandem mass spectrometry.