1-Brom-2,4-dinitrobenzol

1-Bromo-2,4-dinitrobenzene

HCID 11441CAS 584-48-5

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Grundinformationen

Standard-SMILES: O=[N+]([O-])c1ccc(Br)c([N+](=O)[O-])c1
InChIKey: PBOPJYORIDJAFE-UHFFFAOYSA-N
Summenformel: C6H3BrN2O4
Durchschnittliche Molmasse: 247 g/mol
Monoisotopische Masse: 245,92761868

Überblick

2,4-dinitrobromobenzene is an organobromine compound that is bromobenzene substituted at C-2 and -4 with nitro groups. It is a C-nitro compound and an organobromine compound.

Namen und Bezeichner

Bevorzugter Name: 1-Bromo-2,4-dinitrobenzene
IUPAC: 1-bromo-2,4-dinitrobenzene
Lokaler Name: 1-Brom-2,4-dinitrobenzol
Englischer Name: 1-BROMO-2,4-DINITROBENZENE
Summenformel: C6H3BrN2O4
Molmasse: 247

Namen und Synonyme

1-Bromo-2,4-dinitrobenzene584-48-52,4-Dinitrobromobenzene4-Bromo-1,3-dinitrobenzeneo,p-Dinitrophenyl bromide2,4-Dinitrophenyl bromideBENZENE, 1-BROMO-2,4-DINITRO-4MS3FTW380DTXSID3060403NSC-3808CHEBI:58999RefChem:75044

Weitere Namen anzeigen

NSC 38082，4-DinRrobromobenzene2,4-Nitrophenyl bromideo,p-dinitrophenylbromide2,4-dinitrophenylbromide1-BROMO-2,4-DINITROBENZE6-BROMO-1,3-DINITROBENZENE

DTXCID4042381209-539-8DNBB1-bromo-2,4-dinitro-benzeneMFCD00041873BR13062,4-dinitro-bromobenzenebromo-2,4-dinitrobenzene

Datenbank-Bezeichner

CAS: 584-48-5
PubChem CID: 11441
DTXSID: DTXSID3060403
ChEBI: CHEBI:58999
UNII: 4MS3FTW380
EC Number: 209-539-8
Nikkaji: J94.969H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,2
Polarare Oberfläche (TPSA): 91,6 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 0
Schwere Atome: 13
Formalladung: 0
Komplexität: 224

Experimentelle und physikochemische Eigenschaften

Chemical ClassesNitrogen Compounds -> Nitros, Aromatic

SpringerMaterials PropertiesChemical shift

Physical DescriptionYellow powder; [Aldrich MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: 71 · 71-73 °C(lit.)
Siedepunkt: 288 ℃ · 288℃
Dichte: 1.91 · 1.910
Brechungsindex: 1.61 · 1.6100 (estimate)
Flammpunkt: 128 ℃ · 128℃
Löslichkeit: Chloroform (Soluble), Methanol (Slightly)
Aggregatzustand: powder to crystal
Farbe: White to Yellow to Green
Wasserlöslichkeit: Soluble in water (partly miscible).
InChI: InChI=1S/C6H3BrN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H
InChIKey: PBOPJYORIDJAFE-UHFFFAOYSA-N
SMILES: C1(Br)=CC=C([N+]([O-])=O)C=C1[N+]([O-])=O
CAS Datenbank: 584 · 584-48-5(CAS DataBase Reference)
EPA chemische Informationen: 1 · Benzene, 1-bromo-2,4-dinitro- (584-48-5)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P332+P317, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationBenzene, 1-bromo-2,4-dinitro-: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryA skin and strong eye irritant; May cause skin sensitization and methemoglobinemia; [Aldrich MSDS] See 1-Bromo-4-nitrobenzene. See 1-Chloro-2,6-dinitrobenzene and 1-Chloro-2,4-dinitrobenzene.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Toxikologische Informationen

Adverse EffectsMethemoglobinemia - The presence of increased methemoglobin in the blood; the compound is classified as secondary toxic effect

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
ridadr: UN3459
hs_code: 29049090
RTECS-Nr.: CY9021500
risk_code: 36/37/38-43
hazard_code: Xi
safety_code: 26-36-36/37
hazard_class: 6.1
packing_group: III
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2Skin Sens. 1

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationBenzene, 1-bromo-2,4-dinitro-: ACTIVE

Anwendungen · 1 Eintrag

Verwenden1-Bromo-2,4-dinitrobenzene has been used in the preparation of 2,4-dinitrophenol via treatment with KO2-crown ether complex in benzene. It is used as substrate in protein determination and glutathione S-transferase (GST) assay of chicken and rat prostaglandin D2 synthase (PGDS).