5-Chlor-α,α,α-trifluor-2-nitrotoluol

5-Chloro-2-nitrobenzotrifluoride

HCID 67052CAS 118-83-2

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Grundinformationen

Standard-SMILES: O=[N+]([O-])c1ccc(Cl)cc1C(F)(F)F
InChIKey: CFPIGEXZPWTNOR-UHFFFAOYSA-N
Summenformel: C7H3ClF3NO2
Durchschnittliche Molmasse: 225,55 g/mol
Monoisotopische Masse: 224,98044068

Namen und Bezeichner

Bevorzugter Name: 5-Chloro-2-nitrobenzotrifluoride
IUPAC: 4-chloro-1-nitro-2-(trifluoromethyl)benzene
Lokaler Name: 5-Chlor-α,α,α-trifluor-2-nitrotoluol
Englischer Name: 5-Chloro-2-nitrobenzotrifluoride
Summenformel: C7H3ClF3NO2
Molmasse: 225.55

Namen und Synonyme

5-Chloro-2-nitrobenzotrifluoride4-Chloro-1-nitro-2-(trifluoromethyl)benzene2-nitro-5-chlorobenzotrifluorideBenzene, 4-chloro-1-nitro-2-(trifluoromethyl)-5-Chloro-alpha,alpha,alpha-trifluoro-2-nitrotolueneNN9BZF8WYADTXSID301519985-CHLORO-2-NITRO(TRIFLUOROMETHYL)BENZENE4-NITRO-3-TRIFLUOROMETHYL-1-CHLOROBENZENETOLUENE, 5-CHLORO-.ALPHA.,.ALPHA.,.ALPHA.-TRIFLUORO-2-NITRO-RefChem:102333DTXCID4074489

Weitere Namen anzeigen

5-CHLORO-2-NITRO-TIMTEC-BB SBB0099054-Chloro-1-nitro-2-Regorafenib impurity 1192-nitro-5-fluorotrifluorotoluol5-Chloro-2-Nitrobenzotrifluride5-Chloro-2-nitrobenzotriluoride3-CHLORO-6-NITROBENZOTRIFLUORIDE

TOLUENE, 5-CHLORO-ALPHA,ALPHA,ALPHA-TRIFLUORO-2-NITRO-CFPIGEXZPWTNOR-UHFFFAOYSA-N118-83-2MFCD000072985-chloro-2-nitro-a,a,a-trifluorotolueneUNII-NN9BZF8WYADS-134134-Chloro-1-nitro-2-(trifluoromethyl)benzene #

Datenbank-Bezeichner

CAS: 118-83-2
PubChem CID: 67052
DTXSID: DTXSID30151998
UNII: NN9BZF8WYA
EC Number: 204-280-7
Nikkaji: J141.352J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,8
Polarare Oberfläche (TPSA): 45,8 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 0
Schwere Atome: 14
Formalladung: 0
Komplexität: 228

Experimentelle und physikochemische Eigenschaften

PFASPFAS -> PFAS identified in REACH Regulation EC No. 1272/2008

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Physikochemische Eigenschaften

Schmelzpunkt: 21 °C · 21 °C
Siedepunkt: 222 · 222-224 °C
Dichte: 1.526 g/mL · 1.526 g/mL at 25 °C(lit.)
Dampfdruck: 56 · 56-1013hPa at 130-222.5℃
Brechungsindex: 20 · n20/D 1.499(lit.)
Flammpunkt: 217 °F · 217 °F
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: clear liquid
Wichte: 1.526 · 1.526
Farbe: Light yellow to Yellow to Green
Wasserlöslichkeit: 168 mg/L · 168 mg/L (20 ºC)
BRN: 1973477 · 1973477
LogP: 3.42 at · 3.42 at 25℃
CAS Datenbank: 118 · 118-83-2(CAS DataBase Reference)
NIST chemische Informationen: 5 · 5-Chloro-2-nitrobenzotrifluoride(118-83-2)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (14.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 49 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 03-12-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/11764

Hazard Classes and CategoriesAcute Tox. 4 (14.3%)

Sicherheitsdaten

wgk: 2
ridadr: 2810
hs_code: 29049090
risk_code: 36/37/38-20/21/22
hazard_code: Xi,Xn
hazard_note: Irritant
safety_code: 26-28-36/39-36/37/39-36
hazard_class: 6.1
packing_group: III

Chemie und Industrie

Anwendungen · 2 Einträge

Beschreibung5-Chloro-2-nitrobenzotrifluoride (5-chloro-2-nitrobenzotrifluoride) is an organic compound that is mainly used in the field of organic synthesis, especially in the pharmaceutical industry as an intermediate for the synthesis of certain drugs.

Verwenden5-Chloro-2-nitrobenzotrifluoride serves as a reagent for synthesizing 2,6-dimethyl-4-(4-nitro-3-(trifluoromethyl)phenoxy)aniline by reacting with 4-amino-3,5-xylenol[1]. It reacts with hexadecylamine under reflux to produce N-hexadecyl-4-nitro-3-(trifluoromethyl)aniline (Amp-NTA)[2].