2-Chlor-1,5-dinitro-3-(trifluormethyl)benzol

Benzene, 2-chloro-1,5-dinitro-3-(trifluoromethyl)-

HCID 67851CAS 392-95-0

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Grundinformationen

Standard-SMILES: O=[N+]([O-])c1cc([N+](=O)[O-])c(Cl)c(C(F)(F)F)c1
InChIKey: RLXKADBMLQPLDV-UHFFFAOYSA-N
Summenformel: C7H2ClF3N2O4
Durchschnittliche Molmasse: 270,55 g/mol
Monoisotopische Masse: 269,96551888

Namen und Bezeichner

Bevorzugter Name: Benzene, 2-chloro-1,5-dinitro-3-(trifluoromethyl)-
IUPAC: 2-chloro-1,5-dinitro-3-(trifluoromethyl)benzene
Lokaler Name: 2-Chlor-1,5-dinitro-3-(trifluormethyl)benzol
Englischer Name: 2-Chloro-3,5-dinitrobenzotrifluoride
Summenformel: C7H2ClF3N2O4
Molmasse: 270.55

Namen und Synonyme

2-Chloro-3,5-dinitrobenzotrifluoride392-95-02-Chloro-1,5-dinitro-3-(trifluoromethyl)benzeneBenzene, 2-chloro-1,5-dinitro-3-(trifluoromethyl)-EINECS 206-883-0DTXSID9073177RefChem:562569DTXCID4039607206-883-0C7H2ClF3N2O4MFCD000070762-chloro-3,5-dinitro-benzotrifluoride

Weitere Namen anzeigen

2-Chloro-3,5-dinitro2-Choro-3,5-dinitrobeLABOTEST-BB LT001598137-cyclohexyl-2-oxepanone2-Choro-3,5-dinitrobenzotrifluoride2-CHLORO-3,5-BINITROTRIFLUOROTOLUENE2-Chlorine-3.5-binitrobenzotrifluoride2-Chlorine-3,5-Dinitrobenzotrifluoride

4-chloro-5-trifluoromethyl-1,3-dinitrobenzene2-Chloro-1,5-dinitro-3-(trifluoromethyl)benzene #AM61946SCHEMBL1204635SCHEMBL1943291SCHEMBL29623700SBB057300AKOS015889826

Datenbank-Bezeichner

CAS: 392-95-0
PubChem CID: 67851
DTXSID: DTXSID9073177
EC Number: 206-883-0
Nikkaji: J208.245D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,1
Polarare Oberfläche (TPSA): 91,6 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 7
Frei drehbare Bindungen: 0
Schwere Atome: 17
Formalladung: 0
Komplexität: 327

Physikochemische Eigenschaften

Schmelzpunkt: 62 · 62-64 °C(lit.)
Siedepunkt: 250 C · 250C
Dichte: 1.706 · 1.706±0.06 g/cm3(Predicted)
storage temp.: 2 · Storage temp. 2-8°C
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
Aggregatzustand: Solid
Wasserlöslichkeit: Insoluble in water. Soluble in Chloroform, Methanol.
BRN: 2061156 · 2061156
InChI: InChI=1S/C7H2ClF3N2O4/c8-6-4(7(9,10)11)1-3(12(14)15)2-5(6)13(16)17/h1-2H
InChIKey: RLXKADBMLQPLDV-UHFFFAOYSA-N
SMILES: C1([N+]([O-])=O)=CC([N+]([O-])=O)=CC(C(F)(F)F)=C1Cl
CAS Datenbank: 392 · 392-95-0(CAS DataBase Reference)
EPA chemische Informationen: 2 · Benzene, 2-chloro-1,5-dinitro-3-(trifluoromethyl)- (392-95-0)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (91.1%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P317, 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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (91.1%)

Sicherheitsdaten

wgk: 3
ridadr: 1759
hs_code: 29049090
RTECS-Nr.: CZ0525750
risk_code: 36/37/38-34-20/21/22
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-37/39-36-45-36/37/39
hazard_class: 8
packing_group: III

Chemie und Industrie

Anwendungen · 2 Einträge

Beschreibung2-Chloro-3, 5-dinitrobenzotrifluoride is a derivative of dinitrobenzotrifluoride. It is used as an important raw material and intermediate in organic Synthesis, Pharmaceuticals, Agrochemicals and Dyestuffs. It can also be used to increase mutagenic activity in the glutathione transferase mutant (C36). It can also be used in Ultrahigh-performance liquid chromatography tandem mass spectrometry (UPLC-MS) for determination of 20 free amino acids.

VerwendenA benzene derivative that increases mutagenic activity in the glutathione transferase mutant (C36).