N,N-Dimethyl-4-nitroanilin

N,N-Dimethyl-4-nitroaniline

HCID 7491CAS 100-23-2

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Grundinformationen

Standard-SMILES: CN(C)c1ccc([N+](=O)[O-])cc1
InChIKey: QJAIOCKFIORVFU-UHFFFAOYSA-N
Summenformel: C8H10N2O2
Durchschnittliche Molmasse: 166,18 g/mol
Monoisotopische Masse: 166,07422756

Namen und Bezeichner

Bevorzugter Name: N,N-Dimethyl-4-nitroaniline
IUPAC: N,N-dimethyl-4-nitroaniline
Lokaler Name: N,N-Dimethyl-4-nitroanilin
Englischer Name: N,N-DIMETHYL-4-NITROANILINE
Summenformel: C8H10N2O2
Molmasse: 166.18

Namen und Synonyme

N,N-Dimethyl-4-nitroaniline100-23-2Benzenamine, N,N-dimethyl-4-nitro-4-Nitro-N,N-dimethylaniline4-(Dimethylamino)nitrobenzene1-(Dimethylamino)-4-nitrobenzeneAniline, N,N-dimethyl-p-nitro-NSC-9815H347TX7J9KDTXSID4059209RefChem:161257p-N,N-dimethylnitroaniline

Weitere Namen anzeigen

*Nintedanib Impurity 153N-Dimethyl-4-nitroanilinen,n-dimethyl-p-nitro-anilin

DTXCID0032449202-832-1p-Nitro-N,N-dimethylaniline4-Nitrodimethylanilinep-NitrodimethylanilineN,N-DIMETHYL-P-NITROANILINEp-(Dimethylamino)nitrobenzeneMFCD00014712

Datenbank-Bezeichner

CAS: 100-23-2
PubChem CID: 7491
DTXSID: DTXSID4059209
ChEMBL: CHEMBL3098161
UNII: H347TX7J9K
EC Number: 202-832-1
Nikkaji: J29.608B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,3
Polarare Oberfläche (TPSA): 49,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 12
Formalladung: 0
Komplexität: 157

Experimentelle und physikochemische Eigenschaften

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

LogP2.27

Physikochemische Eigenschaften

Schmelzpunkt: 163 · 163-165 °C
Siedepunkt: 314.38 °C · 314.38°C (rough estimate)
Dichte: 1.2275 · 1.2275 (estimate)
Brechungsindex: 1.6273 · 1.6273 (estimate)
Flammpunkt: 161 · 161~162℃
storage temp.: -20 °C · -20°C Freezer, Under inert atmosphere
Löslichkeit: Chloroform (Slightly), Dichoromethane (Slightly)
pka: 0.74 · 0.74±0.12(Predicted)
Aggregatzustand: Solid
Farbe: Light Yellow to Yellow
Wasserlöslichkeit: Soluble in dichloromethane. Insoluble in water. Solubility in hot methanol (almost transparency).
BRN: 638087 · 638087
CAS Datenbank: 100 · 100-23-2(CAS DataBase Reference)
EPA chemische Informationen: -4 · Benzenamine, N,N-dimethyl-4-nitro- (100-23-2)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Sicherheitsdaten

tsca: TSCA listed
ridadr: 2811
hs_code: 29214200
RTECS-Nr.: BX7035000
risk_code: 36/37/38-23/24/25
Toxizität: rat,LD,oral,> 500mg/kg (500mg/kg),National Academy of Sciences, National Research Council, Chemical-Biological Coordination Center, Review. Vol. 5, Pg. 11, 1953.
hazard_code: T
safety_code: 45-36/37/39-26
hazard_class: 6.1
packing_group: III

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationBenzenamine, N,N-dimethyl-4-nitro-: ACTIVE

Anwendungen

VerwendenIt is an aromatic intermediate and in the experimental and theoretical study of the structure of N,N-dimethyl-4-nitroaniline derivatives as model compounds for non-linear optical organic materials.