2-Brom-4,6-dinitroanilin

6-BROMO-2,4-DINITROANILINE · bromodna · nci-c60844 · 2-Bromo-4,6-dinitroa · 2,4-dinitro-6-bromanilin · 2-BROMO-4,6-DINITROANILINE · 2-bromo-4,6-dinitro-anilin · 2-BROMO-4,6-DINITRONANILINE

https://huagongshe.com/de/chemical/15752

Molekülstruktur von 2-Brom-4,6-dinitroanilin

Identifikatoren & physikalische Daten

CAS No.	1817-73-8
Summenformel	C6H4BrN3O4
Durchschnittliche Molmasse	262,02 g/mol
Monoisotopische Masse	260,93851771 g/mol
SMILES	Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey	KWMDHCLJYMVBNS-UHFFFAOYSA-N
PubChem CID	15752
ChEMBL	CHEMBL167513
EC No.	217-329-2
DTXSID	DTXSID4024646
Lokaler Name	2-Brom-4,6-dinitroanilin

Chemische & physikalische Eigenschaften

XLogP	2,1
Polarare Oberfläche (TPSA)	118
H-Brücken-Donoren	1
H-Brücken-Akzeptoren	5
Frei drehbare Bindungen	0
Schwere Atome	14
Formalladung	0
Komplexität	250
Stoffklassen	Nitrogen Compounds -> Nitroanilines
Color/Form	YELLOW NEEDLES FROM ACETIC ACID OR ALCOHOL
Löslichkeit	less than 1 mg/mL at 70 °F (NTP, 1992)SOL IN HOT ACETIC ACIDVERY SOL IN HOT ALCOHOL & ACETONEChloroform (Slightly), Methanol (Slightly, Sonicated)
Siedepunkt	Sublimes (NTP, 1992)400.8±40.0 °C(Predicted)
Schmelzpunkt	307 to 309 °F (NTP, 1992)153 °C151-153 °C (lit.)
Physical Description	2-bromo-4,6-dinitroaniline is a bright yellow powder. (NTP, 1992)Yellow solid[HSDB] Powder[MSDSonline]
Other Experimental Properties	SUBLIMES BEFORE REACHING BP
Dichte	2.1534 (rough estimate)
Brechungsindex	1.6200 (estimate)
Lagerbedingungen	2-8°C(protect from light)
pKa (Säurekonstante)	pK1: -6.94(+1) (25°C)
Aggregatzustand	Solid
Farbe	Pale Yellow to Light Yellow
Henry-Konstante	3.9×104 mol/(m3Pa) at 25℃, Zhang et al. (2010)
CAS Datenbank	1817-73-8(CAS DataBase Reference)
EPA chemische Informationen	2-Bromo-4,6-dinitroaniline (1817-73-8)

Sicherheit & Vorschriften

Hazard Classes and Categories
GHS-Einstufung	DangerH228 (16.7%): Flammable solid [Danger Flammable solids]P203, P210, P240, P241, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Regulatorische Informationen	Status: Active Update: 29-07-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/33891Benzenamine, 2-bromo-4,6-dinitro-: Does not have an individual approval but may be used under an appropriate group standard
Brandgefahren	Flash point data for this chemical are not available, but it is probably combustible. (NTP, 1992)
Gesundheitsgefahren	SYMPTOMS: Symptoms following exposure to this compound may include eye irritation.
Gefahrenübersicht	A mutagen and mild eye irritantCauses somnolence and weight loss in lethal-dose feeding studies of rats[RTECS] Emergency treatment: Methemoglobinemia[HSDB] An eye irritant[CAMEO] An irritant[MSDSonline]
Reaktive Gruppe	Nitro, Nitroso, Nitrate, and Nitrite Compounds, Organic
Reactivity Profile	A halogenated and nitrated aryl amine. Amines are chemical bases. They neutralize acids to form salts plus water. These acid-base reactions are exothermic. The amount of heat that is evolved per mole of amine in a neutralization is largely independent of the strength of the amine as a base. Amines may be incompatible with isocyanates, halogenated organics, peroxides, phenols (acidic), epoxides, anhydrides, and acid halides. Flammable gaseous hydrogen is generated by amines in combination with strong reducing agents, such as hydrides.
Air and Water Reactions	This material may be sensitive to exposure to air (NTP, 1992). Insoluble in water.

Anwendungen & Verwendung

Verwenden

2-Bromo-4,6-dinitroaniline was used as a model chemical in the inter-laboratory evaluation of the bioluminescent Salmonella reverse mutation assay for detecting mutagenicity.