2,4-Dichloro-5-nitrobenzotrifluoride

HCID 621179CAS 400-70-4

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Grundinformationen

Standard-SMILES: O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)cc1Cl
InChIKey: VLVNHMVSVDVAOA-UHFFFAOYSA-N
Summenformel: C7H2Cl2F3NO2
Durchschnittliche Molmasse: 259,99 g/mol
Monoisotopische Masse: 258,94146832

Namen und Bezeichner

Bevorzugter Name: 2,4-Dichloro-5-nitrobenzotrifluoride
IUPAC: 1,5-dichloro-2-nitro-4-(trifluoromethyl)benzene
Englischer Name: 2,4-Dichloro-5-nitrobenzotrifluoride
Summenformel: C7H2Cl2F3NO2
Molmasse: 260

Namen und Synonyme

2,4-Dichloro-5-nitrobenzotrifluoride400-70-4DTXSID50347412RefChem:82339DTXCID40298484609-778-1VLVNHMVSVDVAOA-UHFFFAOYSA-N1,5-Dichloro-2-nitro-4-(trifluoromethyl)benzeneMFCD00007073Benzene, 1,5-dichloro-2-nitro-4-(trifluoromethyl)-2,4-Dichloro-5-Nitro benzotrifluorideSCHEMBL602444

Weitere Namen anzeigen

TIMTEC-BB SBB0099072,4-Dichloro-5-nitro2,4-Dichloro-5-nitroben2,4-dichloro-5-nitrotrifluorotoluene2,4-Dichloro-5-nitrobenzotrifluoride98%2,4-Dichloro-5-nitrobenzotrifluoride>2,4-Dichloro-5-nitrobenzotrifluoride 98%2,4-Dichloro-5-NitroTrifluoromethylbenzene2,4-DICHLORO-5-NITROBENZOTRIFLUORIDE, 97 %

SCHEMBL29672221SBB009907AKOS000121380AKOS015923155CS-W014071AC-22519AS-15927ST060473

Datenbank-Bezeichner

CAS: 400-70-4
PubChem CID: 621179
DTXSID: DTXSID50347412
EC Number: 609-778-1
Nikkaji: J133.170A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,9
Polarare Oberfläche (TPSA): 45,8 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 0
Schwere Atome: 15
Formalladung: 0
Komplexität: 256

Physikochemische Eigenschaften

Schmelzpunkt: 55 · 55-57 °C (lit.)
Siedepunkt: 264.9 · 264.9±35.0 °C(Predicted)
Dichte: 1.6589 · 1.6589 (estimate)
Flammpunkt: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
Wasserlöslichkeit: Insoluble in water
Aggregatzustand: powder to crystal
Farbe: Light yellow to Yellow to Orange
BRN: 2467459 · 2467459
InChI: InChI=1S/C7H2Cl2F3NO2/c8-4-2-5(9)6(13(14)15)1-3(4)7(10,11)12/h1-2H
InChIKey: VLVNHMVSVDVAOA-UHFFFAOYSA-N
SMILES: C(F)(F)(F)C1=CC([N+]([O-])=O)=C(Cl)C=C1Cl
CAS Datenbank: 400 · 400-70-4(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (13%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (13%)

Sicherheitsdaten

wgk: 3
hs_code: 29049090
risk_code: 36/37/38-20/21/22
hazard_code: Xi,Xn
hazard_note: Irritant
safety_code: 26-37/39-36/37/39
hazard_class: IRRITANT, IRRITANT-HARMFUL
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden2,4-Dichloro-5-nitrobenzotrifluoride has been used in the synthesis of:2-substituted 3,7,8-trichlorodibenzo-p-dioxinsnew substituted 10 H-phenothiazines