2,4-ジニトロブロモベンゼン

1-Bromo-2,4-dinitrobenzene

HCID 11441CAS 584-48-5

基本情報

標準SMILES: O=[N+]([O-])c1ccc(Br)c([N+](=O)[O-])c1
InChIKey: PBOPJYORIDJAFE-UHFFFAOYSA-N
分子式: C6H3BrN2O4
平均分子量: 247 g/mol
単同位体質量: 245.92761868

概要

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.

名称と識別子

優先名称: 1-Bromo-2,4-dinitrobenzene
IUPAC: 1-bromo-2,4-dinitrobenzene
現地名: 2,4-ジニトロブロモベンゼン
英語名: 1-BROMO-2,4-DINITROBENZENE
分子式: C6H3BrN2O4
分子量: 247

名称と別名

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

名称をさらに表示

2,4-ジニトロブロモベンゼン1,3-ジニトロ-4-ブロモベンゼン4-ブロモ-1,3-ジニトロベンゼン2,4-ジニトロ-1-ブロモベンゼン1-ブロモ-2,4-ジニトロベンゼン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

データベース識別子

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

物性

構造計算による物性

XLogP: 2.2
極性表面積: 91.6 Å²
水素結合供与体数: 0
水素結合受容体数: 4
回転可能結合数: 0
重原子数: 13
形式電荷: 0
複雑度: 224

実験および物理化学的性質

Chemical ClassesNitrogen Compounds -> Nitros, Aromatic

SpringerMaterials PropertiesChemical shift

Physical DescriptionYellow powder; [Aldrich MSDS]

物理化学的性質

融点: 71 · 71-73 °C(lit.)
沸点: 288 ℃ · 288℃
比重(密度): 1.91 · 1.910
屈折率: 1.61 · 1.6100 (estimate)
闪点: 128 ℃ · 128℃
溶解性: Chloroform (Soluble), Methanol (Slightly)
外見: powder to crystal
色: White to Yellow to Green
水溶解度: 水に溶ける（部分的に混和する）。
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 データベース: 584 · 584-48-5(CAS DataBase Reference)
EPAの化学物質情報: 1 · Benzene, 1-bromo-2,4-dinitro- (584-48-5)

化学的性質

化学的特性YELLOW CRYSTALLINE SOLID

安全と法規制

GHS分類

GHS Classification · 4 件

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.

危険有害性情報

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%)

毒性情報

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

安全データ

wgk: 3
tsca: TSCA listed
rtecs: CY9021500
ridadr: UN3459
hs_code: 29049090
risk_code: 36/37/38-43
消防法: 危-5-II
hazard_code: Xi
safety_code: 26-36-36/37
hazard_class: 6.1
packing_group: III
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2Skin Sens. 1
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

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

応用分野 · 2 件

用途有機合成原料。

使用1-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).