1-Bromo-2,4-dinitrobenzene

HCID 11441CAS 584-48-5

기본 정보

표준 SMILES: O=[N+]([O-])c1ccc(Br)c([N+](=O)[O-])c1
InChIKey: PBOPJYORIDJAFE-UHFFFAOYSA-N
분자식: C6H3BrN2O4
평균 분자량: 247 g/mol
단동위원소 질량: 245.92761868

개요

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.

이름 및 식별자

우선 이름: 1-Bromo-2,4-dinitrobenzene
IUPAC: 1-bromo-2,4-dinitrobenzene
영어명: 1-BROMO-2,4-DINITROBENZENE
분자식: C6H3BrN2O4
분자량: 247

이름 및 동의어

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

이름 더 보기

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 2.2
극성 표면적: 91.6 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 0
무거운 원자 수: 13
형식 전하: 0
복잡도: 224

실험 및 물리화학적 성질

Chemical ClassesNitrogen Compounds -> Nitros, Aromatic

SpringerMaterials PropertiesChemical shift

Physical DescriptionYellow powder; [Aldrich MSDS]

물리화학적 성질

녹는점: 71 · 71-73 °C(lit.)
끓는 점: 288 ℃ · 288℃
밀도: 1.91 · 1.910
굴절률: 1.61 · 1.6100 (estimate)
인화점: 128 ℃ · 128℃
용해도: 클로로포름, 메탄올(약간)에 용해됨
물리적 상태: powder to crystal
색상: White to Yellow to Green
수용성: 물에 용해됩니다(부분적으로 혼화됨).
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
EPA: 1 · Benzene, 1-bromo-2,4-dinitro- (584-48-5)

화학적 성질

YELLOW CRYSTALLINE SOLID

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

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%)

독성 정보

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

안전 데이터

wgk: 3
tsca: TSCA listed
rtecs: CY9021500
ridadr: UN3459
HS 번호: 29049090
risk_code: 36/37/38-43
hazard_code: Xi
safety_code: 26-36-36/37
포장분류: III
위험 등급: 6.1
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2Skin Sens. 1
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

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

응용 분야 · 1건

용도1-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).