N,N-Dimethyl-4-nitroaniline

HCID 7491CAS 100-23-2

Substructure search Find similar structures

Basic information

Standard SMILES: CN(C)c1ccc([N+](=O)[O-])cc1
InChIKey: QJAIOCKFIORVFU-UHFFFAOYSA-N
Molecular formula: C8H10N2O2
Average molar mass: 166.18 g/mol
Monoisotopic mass: 166.07422756

Names & identifiers

Preferred name: N,N-Dimethyl-4-nitroaniline
IUPAC: N,N-dimethyl-4-nitroaniline
English name: N,N-DIMETHYL-4-NITROANILINE
Molecular formula: C8H10N2O2
Molecular weight: 166.18

Names & synonyms

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

Show more names

*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

Database identifiers

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

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 49.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 157

Experimental & physicochemical properties

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

LogP2.27

Physicochemical properties

Melting point: 163 · 163-165 °C
Boiling point: 314.38 °C · 314.38°C (rough estimate)
Density: 1.2275 · 1.2275 (estimate)
refractive index: 1.6273 · 1.6273 (estimate)
Flash point: 161 · 161~162℃
storage temp.: -20 °C · -20°C Freezer, Under inert atmosphere
solubility: Chloroform (Slightly), Dichoromethane (Slightly)
pka: 0.74 · 0.74±0.12(Predicted)
form: Solid
color: Light Yellow to Yellow
Water Solubility: Soluble in dichloromethane. Insoluble in water. Solubility in hot methanol (almost transparency).
BRN: 638087 · 638087
CAS DataBase Reference: 100 · 100-23-2(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 347 TX7J9K · H347TX7J9K
EPA Substance Registry System: -4 · Benzenamine, N,N-dimethyl-4-nitro- (100-23-2)
Symbol(GHS): 7 · GHS07,GHS06
Signal word: Warning
Hazard statements: 302 · H302-H312-H331-H302+H312+H332
Precautionary statements: 280 h-P304+P340-P311a-P405-P501a-P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P501 · P280h-P304+P340-P311a-P405-P501a-P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P501
Hazard Codes: T
Risk Statements: 36 · 36/37/38-23/24/25
Safety Statements: 45 · 45-36/37/39-26
RIDADR: 2811 · 2811
RTECS: 7035000 · BX7035000
TSCA: TSCA listed
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 29214200 · 29214200
Toxicity: 500 mg/kg · rat,LD,oral,> 500mg/kg (500mg/kg),National Academy of Sciences, National Research Council, Chemical-Biological Coordination Center, Review. Vol. 5, Pg. 11, 1953.

Safety & regulation

GHS classification

GHS Classification · 4 items

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.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

tsca: TSCA listed
rtecs: BX7035000
ridadr: 2811
hs_code: 29214200
Toxicity: rat,LD,oral,> 500mg/kg (500mg/kg),National Academy of Sciences, National Research Council, Chemical-Biological Coordination Center, Review. Vol. 5, Pg. 11, 1953.
risk_code: 36/37/38-23/24/25
Signal word: Warning
Symbol(GHS): GHS07,GHS06
hazard_code: T
safety_code: 45-36/37/39-26
hazard_class: 6.1
packing_group: III
Hazard statements: H302-H312-H331-H302+H312+H332
Precautionary statements: P280h-P304+P340-P311a-P405-P501a-P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P501

Chemistry & industry

Uses & manufacturing

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

Applications

UsesIt 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.