4,5-ジメトキシ-2-ニトロベンジルブロミド

1-(Bromomethyl)-2-nitro-4,5-dimethoxybenzene

HCID 3016812

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 53413-67-5
標準SMILES: COc1cc(CBr)c([N+](=O)[O-])cc1OC
InChIKey: UEKFEYNZISYRRH-UHFFFAOYSA-N
分子式: C9H10BrNO4
平均分子量: 276.08 g/mol
単同位体質量: 274.9793199

概要

structure given in first source

名称と識別子

優先名称: 1-(Bromomethyl)-2-nitro-4,5-dimethoxybenzene
IUPAC: 1-(bromomethyl)-4,5-dimethoxy-2-nitrobenzene
現地名: 4,5-ジメトキシ-2-ニトロベンジルブロミド
英語名: 4,5-Dimethoxy-2-nitrobenzyl bromide
分子式: C9H10BrNO4
分子量: 276.08

名称と別名

53413-67-5Bmndmb1-(Bromomethyl)-2-nitro-4,5-dimethoxybenzeneDTXSID40201579RefChem:74634DTXCID201240701-(Bromomethyl)-4,5-dimethoxy-2-nitrobenzene4,5-Dimethoxy-2-nitrobenzyl bromide6-Nitroveratryl bromideMFCD00192064Benzene, 1-(bromomethyl)-4,5-dimethoxy-2-nitro-4,5-dimenoxy-2-nitrobenzyl bromide

名称をさらに表示

4,5-ジメトキシ-2-ニトロベンジルブロミド1-ニトロ-2-(ブロモメチル)-4,5-ジメトキシベンゼン2-ニトロ-4,5-ジメトキシベンジルブロミド1-(ブロモメチル)-4,5-ジメトキシ-2-ニトロベンゼン1-(ブロモメチル)-2-ニトロ-4,5-ジメトキシベンゼン臭化4,5-ジメトキシ-2-ニトロベンジル-4,5-dimethoxy-2-nitrobenzene4,5-Dimethoxy-2-nitrobenzyl bromide 95%4,5-Dimethoxy-2-nitro-1-bromomethylbenzene

SCHEMBL40798SCHEMBL29510934UEKFEYNZISYRRH-UHFFFAOYSA-N3,4-Dimethoxy-6-nitrobenzyl bromideAKOS009157152AKOS015916616AB91121CS-W021251

データベース識別子

CAS: 53413-67-5
PubChem CID: 3016812
DTXSID: DTXSID40201579
EC Number: 627-578-2
Nikkaji: J721.138D

物性

構造計算による物性

XLogP: 2.3
極性表面積: 64.3 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: 3
重原子数: 15
形式電荷: 0
複雑度: 221

物理化学的性質

融点: 131 · 131-133 °C (lit.)
沸点: 372.3 · 372.3±37.0 °C(Predicted)
比重(密度): 1.544 · 1.544
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
外見: 結晶性粉末または針
色: 黄色から茶色
InChI: InChI=1S/C9H10BrNO4/c1-14-8-3-6(5-10)7(11(12)13)4-9(8)15-2/h3-4H,5H2,1-2H3
InChIKey: UEKFEYNZISYRRH-UHFFFAOYSA-N
SMILES: C1(CBr)=CC(OC)=C(OC)C=C1[N+]([O-])=O

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, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 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

Hazard Classes and CategoriesSkin Corr. 1 (100%)

安全データ

wgk: 3
ridadr: UN 3261 8/PG 2
hs_code: 29093090
risk_code: 34
hazard_code: C
safety_code: 22-26-27-36/37/39-45
hazard_class: 8
packing_group: III
Hazard Classifications: Eye Dam. 1Skin Corr. 1B
ストレージクラス: 8A - Combustible corrosive hazardous materials

化学と産業

応用分野 · 2 件

使用4,5-Dimethoxy-2-nitrobenzyl bromide (DMNB bromide, 6-nitroveratryl bromide) is suitable reagent used in the synthesis of N-(4,5-dimethoxy-2-nitrobenzyl)vanillylamine which forms caged vanilloid. It may be used in the synthesis of the following:4-(4′,5′-dimethoxy-2-nitrobenzyloxy)benzaldehyde, a DMNB-caged aldehydeN-[4-[(4,5-dimethoxy-2-nitrobenzyl)oxy]-3-methoxybenzyl]acetamidecaged derivative of pyridostatin ([C]-PDS)photosensitive polyimide (PI-DMNB)caged β-ecdysone4-tert-butyldimethylsilyloxy-1-(2-deoxy-3,5-di-O-toluoyl-β-D-ribofuranosyl)-2-(6-nitroveratrylthio)-1H-benzimidazole, an intermediate in synthesis of phosphoramidite bearing 4-hydroxy-2-mercaptobenzimidazole (SBNV) nucleobasealkylation of dihydrofluorescein4-(4′,5′-Dimethoxy-2′-nitrobenzyloxy)benzaldehyde

一般的な説明4,5-Dimethoxy-2-nitrobenzyl bromide (DMNBB, 1-(Bromomethyl)-4,5-dimethoxy-2-nitrobenzene) is a 4,5-dimethoxy-2-nitrobenzyl derivative. 4,5-Dimethoxy-2-nitrobenzyl (DMNB) group of DMNBB is used as a photolabile protecting group in caging technology to develop pro-drugs. Synthesis of 1-(bromomethyl)-4,5-dimethoxy-2-nitrobenzene by using 6-nitroveratraldehyde as starting reagent has been reported.