2-Chlor-α,α,α-trifluor-5-nitrotoluol

2-Chloro-5-nitrobenzotrifluoride

HCID 61213CAS 777-37-7

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Grundinformationen

Standard-SMILES: O=[N+]([O-])c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: HQROXDLWVGFPDE-UHFFFAOYSA-N
Summenformel: C7H3ClF3NO2
Durchschnittliche Molmasse: 225,55 g/mol
Monoisotopische Masse: 224,98044068

Namen und Bezeichner

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

Namen und Synonyme

2-Chloro-5-nitrobenzotrifluoride777-37-7BENZENE, 1-CHLORO-4-NITRO-2-(TRIFLUOROMETHYL)-NSC 9467EINECS 212-287-14-Nitro-2-(trifluoromethyl)chlorobenzeneAI3-28914DTXSID3061130RefChem:86310DTXCID7047986HQROXDLWVGFPDE-UHFFFAOYSA-N1-Chloro-4-nitro-2-(trifluoromethyl)benzene

Weitere Namen anzeigen

TIMTEC-BB SBB0076652-chloro-5-nitrobenzotrifuoride2-chloro-5-nitrotrifluorotoluol2-Chloro-5-nitrobenzotriluoride5-NITRO-2-CHLOROBENZOTRIFLUORIDE2-Chloro-5-nitrobenzotrifluoride98%2-Chloro-5-nitrobenzotrifluoride,96%2-Chloro-5-nitrobenzotrifluoride 98%

4-Chloro-3-(trifluoromethyl)nitrobenzene3-(Trifluoromethyl)-4-chloronitrobenzeneMFCD000072962-(Trifluoromethyl)-4-nitrochlorobenzeneToluene, 2-chloro-.alpha.,.alpha.,.alpha.-trifluoro-5-nitro-1-chloro-4-nitro-2-trifluoromethyl-benzeneNSC9467SCHEMBL147513

Datenbank-Bezeichner

CAS: 777-37-7
PubChem CID: 61213
DTXSID: DTXSID3061130
EC Number: 212-287-1
Nikkaji: J38.274D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 4
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

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Physikochemische Eigenschaften

Schmelzpunkt: 22 °C · 22°C
Siedepunkt: 108 °C/10 · 108 °C/10 mmHg (lit.)
Dichte: 1.527 g/mL · 1.527 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.508(lit.)
Flammpunkt: 210 °F · 210 °F
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: powder to lump to clear liquid
Farbe: White or Colorless to Yellow
Wichte: 1.527 · 1.527
BRN: 2216169 · 2216169
InChI: 1S/C7H3ClF3NO2/c8-6-2-1-4(12(13)14)3-5(6)7(9,10)11/h1-3H
InChIKey: HQROXDLWVGFPDE-UHFFFAOYSA-N
SMILES: [O-][N+](=O)c1ccc(Cl)c(c1)C(F)(F)F
CAS Datenbank: 777 · 777-37-7(CAS DataBase Reference)
NIST chemische Informationen: 1 · Benzene, 1-chloro-4-nitro-2-(trifluoromethyl)-(777-37-7)
EPA chemische Informationen: 2 · 2-Chloro-5-nitrobenzotrifluoride (777-37-7)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (89.4%): 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 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationThe New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)

Hazard Classes and CategoriesAcute Tox. 4 (89.4%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
ridadr: 2810
hs_code: 29039990
risk_code: 22-36/37/38-20/21/22
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 26-36/37/39-36
hazard_class: 6.1
packing_group: III
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationBenzene, 1-chloro-4-nitro-2-(trifluoromethyl)-: INACTIVE

Anwendungen · 1 Eintrag

Verwenden2-Chloro-5-nitrobenzotrifluoride is a polysubstituted organic fluorotoluene analogue. Its molecular structure has a reactive group chlorine atom at the 2-position and a nitro group at the 5-position. Therefore, the substance has high chemical reactivity and is widely used in the field of organic synthesis. It can be used to prepare asymmetric and symmetric diamine monomers containing trifluoromethyl groups, which in turn can be used to further prepare soluble polyimide, a multifunctional molecular material[1].