4-Nitrobenzyl bromide (HCID 66011)

概要

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.

名称と識別子

優先名称: 4-Nitrobenzyl bromide
IUPAC: 1-(bromomethyl)-4-nitrobenzene
現地名: 4-ニトロベンジルブロミド
英語名: 4-Nitrobenzyl bromide
分子式: C7H6BrNO2
分子量: 216.03

名称と別名

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

名称をさらに表示

4-ニトロベンジルブロミド臭化p-ニトロベンジルα-ブロモ-p-ニトロトルエン4-ニトロフェニルメチルブロミドω-ブロモ-p-ニトロトルエンp-ニトロベンジルブロミド1-(ブロモメチル)-4-ニトロベンゼン1-ニトロ-4-(ブロモメチル)ベンゼン4-(ブロモメチル)-1-ニトロベンゼン4-ニトロ-1-(ブロモメチル)ベンゼン1-ブロモメチル-4-ニトロベンゼンα-ブロモ-4-ニトロトルエンp-ニトロベンジルブロマイドpニトロベンジルブロマイド臭化4-ニトロベンジル臭化物Α‐ブロモ‐P‐ニトロトルエン臭化4-ニトロベンジル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

データベース識別子

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

物性

構造計算による物性

XLogP: 2.7
極性表面積: 45.8 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 1
重原子数: 11
形式電荷: 0
複雑度: 138

実験および物理化学的性質

Chemical ClassesNitrogen Compounds -> Nitros, Aromatic

SpringerMaterials PropertiesDensity

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

物理化学的性質

融点: 98 °C · 98 °C
沸点: 265.51 °C · 265.51°C (rough estimate)
比重(密度): 1.6841 · 1.6841 (rough estimate)
屈折率: 1.612 · 1.6120 (estimate)
貯蔵温度: Store at RT.
溶解性: soluble in Chloroform, Ethyl Acetate
外見: 結晶性粉末
色: ライトイエローからベージュ
水溶解度: 水中で加水分解します。アルコールおよびエーテルに可溶。
BRN: 742796 · 742796
安定性: 安定。塩基、アミン、酸化剤、アルコールとは混和しません。湿気に敏感な場合があります。鋼に対して腐食性。
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
CAS データベース: 100 · 100-11-8(CAS DataBase Reference)
NISTの化学物質情報: 1 · Benzene, 1-(bromomethyl)-4-nitro-(100-11-8)
EPAの化学物質情報: 1 · Benzene, 1-(bromomethyl)-4-nitro- (100-11-8)

化学的性質

化学的特性white to light yellow crystal powde

安全と法規制

GHS分類

GHS Classification · 4 件

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.

危険有害性情報

Regulatory Information · 3 件

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 · 1 件

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%)

毒性情報

Adverse EffectsDermatotoxin - Skin burns.

安全データ

F: 10-19-21
wgk: 3
tsca: TSCA listed
rtecs: XS7967000
ridadr: UN 3261 8/PG 2
hs_code: 29049085
risk_code: 34
hazard_code: C,Xi
hazard_note: Irritant/Corrosive
safety_code: 26-36/37/39-45
hazard_class: 8
packing_group: II
Hazard Classifications: Eye Dam. 1Skin Corr. 1BSTOT SE 3
ストレージクラス: 8A - Combustible corrosive hazardous materials

化学と産業

用途と製造

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

応用分野

使用4-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.

調製方法 · 1 件

純化方法Recrystallise the bromide four times from absolute EtOH, then twice from cyclohexane/hexane/*benzene (1:1:1), followed by sublimation at 0.1mm and final recrystallisation from the same solvent mixture. [Lichtin & Rao J Am Chem Soc 83 2417 1961.] It has also been crystallised from pet ether (b 80-100o, 10mL/g, charcoal). It slowly decomposes even when stored in a desiccator in the dark. IRRITANT. [Beilstein 5 IV 861.]