4-Amino-2,6-Dinitrotoluene

HCID 29574CAS 19406-51-0
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Grundinformationen

Standard-SMILES
Cc1c([N+](=O)[O-])cc(N)cc1[N+](=O)[O-]
InChIKey
KQRJATLINVYHEZ-UHFFFAOYSA-N
Summenformel
C7H7N3O4
Durchschnittliche Molmasse
197,15 g/mol
Monoisotopische Masse
197,0436557

Überblick

4-amino-2,6-dinitrotoluene is an amino-nitrotoluene that is 2,6-dinitrotoluene substituted at position 4 by an amino group. It has a role as an explosive, a marine metabolite and a fungal xenobiotic metabolite.

Namen und Bezeichner

Bevorzugter Name
4-Amino-2,6-Dinitrotoluene
IUPAC
4-methyl-3,5-dinitroaniline
Englischer Name
4-Amino-2,6-dinitrotoluene
Summenformel
C7H7N3O4
Molmasse
197.15

Namen und Synonyme

4-Amino-2,6-dinitrotoluene4-Methyl-3,5-dinitroaniline19406-51-03,5-Dinitro-4-methylaniline3,5-Dinitro-p-toluidine2,6-Dinitro-4-aminotoluenep-Toluidine, 3,5-dinitro-4-METHYL-3,5-DINITROBENZENAMINE4-AdntBenzenamine, 4-methyl-3,5-dinitro-NSC 25010VGF967AJX2
Weitere Namen anzeigen
AKOS B020145AKOS BC-0096ART-CHEM-BB B0201453,5-dinitro-p-toluidin2,4-Dinitro-m-toluidinem-Toluidine, 2,4-dinitro-3,5-DINITRO-PARA-TOLUIDINE
DTXSID8074312NSC-25010NSC-55353CHEBI:774241-AMINO-3,5-DINITRO-4-METHYLBENZENERefChem:517563DTXCID8036077153919-64-3

Datenbank-Bezeichner

CAS
19406-51-0、58449-89-1
PubChem CID
29574
DTXSID
DTXSID8074312
ChEBI
CHEBI:77424
UNII
VGF967AJX2
EC Number
621-857-2
Nikkaji
J489.741B

Eigenschaften

Berechnete Struktureigenschaften

XLogP
1,1
Polarare Oberfläche (TPSA)
118 Ų
H-Brücken-Donoren
1
H-Brücken-Akzeptoren
5
Frei drehbare Bindungen
0
Schwere Atome
14

Experimentelle und physikochemische Eigenschaften

Chemical ClassesNitrogen Compounds -> Other Aromatics (Nitrogen)
Vapor Pressure0.00004 [mmHg]
Physical DescriptionSolid; [DOD - USCHPPM]

Physikochemische Eigenschaften

Schmelzpunkt
171 °C · 171 °C
Siedepunkt
382.6 · 382.6±37.0 °C(Predicted)
Dichte
1.497 · 1.497±0.06 g/cm3(Predicted)
storage temp.
room temp
pka
0.74 · 0.74±0.10(Predicted)
Henry's Law Constant
7.3 · 7.3×103 mol/(m3Pa) at 25℃, Ebert et al. (2023)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 7.1% (3 of 42) of reports.

Danger

H301 (92.9%): Toxic if swallowed [Danger Acute toxicity, oral]

P260, P261, P262, P264, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P316, P319, P321, P330, P361+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazards Summary · 1 Eintrag

Causes excitement and somnolence in oral lethal-dose studies of rats; [RTECS] Has been detected in the urine of workers exposed to TNT; [EPA - PPRTV] An irritant; Harmful by ingestion and inhalation; May induce methemoglobinemia; [AccuStandard MSDS] See 2,4,6-Trinitrotoluene and 5-Nitro-2-toluidine. Both chemicals are primary hepatotoxins.

Hazard Classes and CategoriesAcute Tox. 3 (92.9%)

Toxikologische Informationen

Adverse EffectsOccupational hepatotoxin - Secondary hepatotoxins: the potential for toxic effect in the occupational setting is based on cases of poisoning by human ingestion or animal experimentation.
RAIS Toxicity Values · 4 Einträge

0.0001

SCREEN Current

0.0003

PPRTV Current

EPA Provisional Peer-Reviewed Toxicity Values · 6 Einträge

4-Amino-2,6-Dinitrotoluene

1 x 10^-4 mg/kg-day

3 x 10^-4 mg/kg-day

PDF Document

Inadequate information to assess carcinogenic potential

2020

Hazard Quotient Level 0.1 or Cancer Risk Level 1E-06 · 6 Einträge

7.70e+00

1.10e+02

1.90e+00

5.00e+00

1.50e-03

1.00e-04

Hazard Quotient Level 3 or Cancer Risk Level 1E-04 · 6 Einträge

2.30e+01

3.40e+02

5.80e+00

5.00e+00

1.00e-04

Volatile

Sicherheitsdaten

wgk
3
risk_code
23/24/25-33-51/53
Toxizität
mouse,LD50,oral,1318mg/kg (1318mg/kg),BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY),National Technical Information Service. Vol. AD-A080-146,
hazard_code
T,N
safety_code
28-36/37-45-61

Chemie und Industrie

Verwendung und Herstellung

UsesA primary reduction product of 2,4,6-trinitrotoluene (TNT); [DOD - USCHPPM] A major human metabolite of 2,4,6-trinitrotoluene (TNT); [EPA - PPRTV]

Anwendungen

Verwenden4-Methyl-3,5-dinitroaniline is used in preparation and application of phosphorus-containing flame retardants carrying isocyanate groups.

Anbieter26 Anbieter

上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
江苏艾康生物医药研发有限公司025-66061636 19370895928 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]

Ergänzende Hinweise

DefinitionChEBI: An amino-nitrotoluene that is 2,6-dinitrotoluene substituted at position 4 by an amino group.

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