α,α,α-Trifluor-2-nitro-p-toluidin

Benzenamine, 2-nitro-4-(trifluoromethyl)-

HCID 67865CAS 400-98-6

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Grundinformationen

Standard-SMILES: Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIKey: ATXBGHLILIABGX-UHFFFAOYSA-N
Summenformel: C7H5F3N2O2
Durchschnittliche Molmasse: 206,12 g/mol
Monoisotopische Masse: 206,03031206

Namen und Bezeichner

Bevorzugter Name: Benzenamine, 2-nitro-4-(trifluoromethyl)-
IUPAC: 2-nitro-4-(trifluoromethyl)aniline
Lokaler Name: α,α,α-Trifluor-2-nitro-p-toluidin
Englischer Name: 4-Amino-3-nitrobenzotrifluoride
Summenformel: C7H5F3N2O2
Molmasse: 206.12

Namen und Synonyme

2-Nitro-4-(trifluoromethyl)anilineBenzenamine, 2-nitro-4-(trifluoromethyl)-EINECS 206-926-3AI3-26186DTXSID6074912ATXBGHLILIABGX-UHFFFAOYSA-NSC 9429NSC 13396RefChem:561698DTXCID7039703InChI=1/C7H5F3N2O2/c8-7(9,10)4-1-2-5(11)6(3-4)12(13)14/h1-3H,11H2400-98-6

Weitere Namen anzeigen

BUTTPARK 75\04-39TIMTEC-BB SBB0034882-NITRO-ALPHA,ALPHA,A3-NITRO-4-AMINOBENZOTRIFLUORIDE3-nitro-4-aminotrifluorotoluene4-TRIFLUOROMETHYL 2-NITROANILINE4-Amino-3-nitrobenzotrifluoride98%

4-Amino-3-nitrobenzotrifluorideMFCD000071552-Nitro-4-trifluoromethylanilineAniline, 2-nitro-4-trifluoromethyl-2-Nitro-4-trifluoromethyl-phenylamineJCH7KWT394NSC-9429NSC-13396

Datenbank-Bezeichner

CAS: 400-98-6
PubChem CID: 67865
DTXSID: DTXSID6074912
UNII: JCH7KWT394
EC Number: 206-926-3
Nikkaji: J207.908I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2
Polarare Oberfläche (TPSA): 71,8 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 6
Frei drehbare Bindungen: 0
Schwere Atome: 14
Formalladung: 0
Komplexität: 226

Experimentelle und physikochemische Eigenschaften

SpringerMaterials Properties15N nuclear magnetic resonance spectrum

Physikochemische Eigenschaften

Schmelzpunkt: 105 · 105-106 °C(lit.)
Siedepunkt: 265.6 · 265.6±40.0 °C(Predicted)
Dichte: 1.4711 · 1.4711 (estimate)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
Löslichkeit: soluble in Methanol,Toluene
pka: -2.54 · -2.54±0.10(Predicted)
Aggregatzustand: Crystals or Crystalline Powder
Farbe: Yellow to golden
BRN: 650808 · 650808
InChI: InChI=1S/C7H5F3N2O2/c8-7(9,10)4-1-2-5(11)6(3-4)12(13)14/h1-3H,11H2
InChIKey: ATXBGHLILIABGX-UHFFFAOYSA-N
SMILES: C1(N)=CC=C(C(F)(F)F)C=C1[N+]([O-])=O
CAS Datenbank: 400 · 400-98-6(CAS DataBase Reference)
NIST chemische Informationen: 2 · Aniline, 2-nitro-4-trifluoromethyl-(400-98-6)
EPA chemische Informationen: 2 · Benzenamine, 2-nitro-4-(trifluoromethyl)- (400-98-6)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H302 (97.8%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, 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

Regulatory InformationPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Hazard Classes and CategoriesAcute Tox. 4 (97.8%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
ridadr: UN2811
hs_code: 29214300
risk_code: 20/21/22-36/37/38
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 26-36/37
hazard_class: 6.1
packing_group: III
Speicherklasse: 13 - Non Combustible Solids
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3