CAS 100-11-8 4-Nitrobenzyl bromide (HCID 66011)

개요

4-nitrobenzyl bromide is a C-nitro compound that consists of nitrobenzene bearing a bromomethyl substituent at the para-position. It has a role as a sensitiser and an allergen. It is a C-nitro compound and a member of benzyl bromides.

이름 및 식별자

우선 이름: 4-Nitrobenzyl bromide
IUPAC: 1-(bromomethyl)-4-nitrobenzene
영어명: 4-Nitrobenzyl bromide
분자식: C7H6BrNO2
분자량: 216.03

이름 및 동의어

4-Nitrobenzyl bromide100-11-81-(Bromomethyl)-4-nitrobenzenep-Nitrobenzyl bromideBenzene, 1-(bromomethyl)-4-nitro-Nitrobenzyl bromide4-Nitrobenzylbromidep-(Bromomethyl)nitrobenzene4-(Bromomethyl)nitrobenzenealpha-Bromo-p-nitrotoluenealpha-BromoparanitrotolueneDTXSID7049392

이름 더 보기

PARA NITRO BENZYL BROMIDE4NBB4-NitrobenzylAKOS BBS-00004545Nitrobenzyl broMidp-NitobenzylbromideNitro broMine benzyl

QCHRSPCHUEToluene, alpha-bromo-p-nitro-NSC-4609DTXCID4029351CHEBI:62822RefChem:525938202-820-6alpha-Bromo-4-nitrotoluene

데이터베이스 식별자

CAS: 100-11-8
PubChem CID: 66011
DTXSID: DTXSID7049392
ChEMBL: CHEMBL174047
ChEBI: CHEBI:62822
UNII: QCHRSPCHUE
EC Number: 202-820-6
Nikkaji: J4.977H

물성

구조 계산 물성

XLogP: 2.7
극성 표면적: 45.8 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 11
형식 전하: 0
복잡도: 138

실험 및 물리화학적 성질

Chemical ClassesNitrogen Compounds -> Nitros, Aromatic

SpringerMaterials PropertiesDensity

Physical DescriptionOff-white or tan powder; [Alfa Aesar MSDS]

물리화학적 성질

녹는점: 98 °C · 98 °C
끓는 점: 265.51 °C · 265.51°C (rough estimate)
밀도: 1.6841 · 1.6841 (rough estimate)
굴절률: 1.612 · 1.6120 (estimate)
저장 조건: Store at RT.
용해도: soluble in Chloroform, Ethyl Acetate
물리적 상태: 결정성 분말
색상: 밝은 노란색에서 베이지색까지
수용성: 물에서 가수분해됩니다. 알코올과 에테르에 용해됩니다.
BRN: 742796 · 742796
안정성: 안정적인. 염기, 아민, 산화제, 알코올과 부적합합니다. 습기에 민감할 수 있습니다. 강철을 부식시킵니다.
InChI: InChI=1S/C7H6BrNO2/c8-5-6-1-3-7(4-2-6)9(10)11/h1-4H,5H2
InChIKey: VOLRSQPSJGXRNJ-UHFFFAOYSA-N
SMILES: C1(CBr)=CC=C([N+]([O-])=O)C=C1
NIST: 1 · Benzene, 1-(bromomethyl)-4-nitro-(100-11-8)
EPA: 1 · Benzene, 1-(bromomethyl)-4-nitro- (100-11-8)

화학적 성질

white to light yellow crystal powde

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 55 reports by companies from 8 notifications to the ECHA C&L Inventory.

유해성 정보

Regulatory Information · 3건

Chemical: Benzene, 1-(bromomethyl)-4-nitro-

Status: Active Update: 12-02-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/30539

4-Nitrobenzyl bromide: Does not have an individual approval but may be used under an appropriate group standard

Hazards Summary · 1건

Intravenous LD50 (rat) = 56 mg/kg; [RTECS] An irritant; [REPROTOX] Hydrolyzed by water; Causes burns and lachrymation; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; [Alfa Aesar MSDS] See 4-Nitrobenzyl chloride.

Hazard Classes and CategoriesSkin Corr. 1B (100%)

독성 정보

Adverse EffectsDermatotoxin - Skin burns.

안전 데이터

wgk: 3
tsca: TSCA listed
rtecs: XS7967000
ridadr: UN 3261 8/PG 2
HS 번호: 29049085
risk_code: 34
hazard_code: C,Xi
safety_code: 26-36/37/39-45
포장분류: II
위험 등급: 8
F 고인화성물질: 10-19-21
위험 참고 사항: Irritant/Corrosive
Hazard Classifications: Eye Dam. 1Skin Corr. 1BSTOT SE 3
스토리지 클래스: 8A - Combustible corrosive hazardous materials

화학 및 산업

용도 및 제조

General Manufacturing InformationBenzene, 1-(bromomethyl)-4-nitro-: ACTIVE

응용 분야

용도4-Nitrobenzyl bromide is used in the synthesis of di and tri-substituted azoles. It is also used in the preparation of N6-Benzyladenosine-5-uronamides as selective A3 adenosine agonists.