2,6-Dinitro-4-(trifluoromethyl)aniline

HCID 9936CAS 445-66-9

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: Nc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIKey: VACNDKUQVLNNLD-UHFFFAOYSA-N
Summenformel: C7H4F3N3O4
Durchschnittliche Molmasse: 251,12 g/mol
Monoisotopische Masse: 251,01539027

Namen und Bezeichner

Bevorzugter Name: 2,6-Dinitro-4-(trifluoromethyl)aniline
IUPAC: 2,6-dinitro-4-(trifluoromethyl)aniline
Englischer Name: 4-Amino-3,5-dinitrobenzotrifluoride
Summenformel: C7H4F3N3O4
Molmasse: 251.12

Namen und Synonyme

2,6-Dinitro-4-(trifluoromethyl)aniline4-Amino-3,5-dinitrobenzotrifluorideUNII-P9BDZ5UC732,6-Dinitro-4-(trifluoromethyl)benzenamineP9BDZ5UC732,6-dinitro-4-trifluoromethylanilineBenzenamine, 2,6-dinitro-4-(trifluoromethyl)-DTXSID70196202.alpha.,.alpha.,.alpha.-Trifluoro-2,6-dinitro-p-toluidinea,a,a-Trifluoro-2,6-dinitro-p-toluidinep-Toluidine, .alpha.,.alpha.,.alpha.-trifluoro-2,6-dinitro-p-Toluidine, a,a,a-trifluoro-2,6-dinitro-

Weitere Namen anzeigen

4-AMINO-3,5-DINOTROBENZOTRIFLUORIDEPenicillamine Impurity 4 Hydrochloride2,6-DINITRO-4-TRIFLUOROMETHYLBENZENAMINE2,6-DINITRO-4-TRIFLUOROMETHYLBENZENEAMINEnaphtho[2,3-g][1,3]benzodioxole-6,11-dione2,6-dinitro-4-(trifluoromethyl)phenylamine

RefChem:83346DTXCID40118693alpha,alpha,alpha-Trifluoro-2,6-dinitro-p-toluidinep-Toluidine, alpha,alpha,alpha-trifluoro-2,6-dinitro-626-240-1VACNDKUQVLNNLD-UHFFFAOYSA-N445-66-9MFCD00024260

Datenbank-Bezeichner

CAS: 445-66-9
PubChem CID: 9936
DTXSID: DTXSID70196202
UNII: P9BDZ5UC73
EC Number: 626-240-1
Nikkaji: J672.384E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,7
Polarare Oberfläche (TPSA): 118 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 8
Frei drehbare Bindungen: 0
Schwere Atome: 17
Formalladung: 0
Komplexität: 300

Experimentelle und physikochemische Eigenschaften

LogP2.29

Physikochemische Eigenschaften

Schmelzpunkt: 144 · 144-149 °C (lit.)
InChI: 1S/C7H4F3N3O4/c8-7(9,10)3-1-4(12(14)15)6(11)5(2-3)13(16)17/h1-2H,11H2
InChIKey: VACNDKUQVLNNLD-UHFFFAOYSA-N
SMILES: Nc1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O
CAS Datenbank: 445 · 445-66-9(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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.