4‐メトキシ‐2‐ニトロベンズアルデヒド

4-Methoxy-2-nitrobenzaldehyde

HCID 357691

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 22996-21-0
標準SMILES: COc1ccc(C=O)c([N+](=O)[O-])c1
InChIKey: KLTDQLIGNSBZPO-UHFFFAOYSA-N
分子式: C8H7NO4
平均分子量: 181.15 g/mol
単同位体質量: 181.0375077

名称と識別子

優先名称: 4-Methoxy-2-nitrobenzaldehyde
IUPAC: 4-methoxy-2-nitrobenzaldehyde
現地名: 4‐メトキシ‐2‐ニトロベンズアルデヒド
英語名: 4-METHOXY-2-NITRO-BENZALDEHYDE
分子式: C8H7NO4
分子量: 181.15

名称と別名

4-methoxy-2-nitrobenzaldehyde22996-21-0DTXSID30326801RefChem:99579DTXCID20277914685-569-94-Methoxy-2-nitro-benzaldehydeMFCD00024254BENZALDEHYDE, 4-METHOXY-2-NITRO-2-NITRO-4-METHOXYBENZALDEHYDE4-Mehtyl-2-Nitro-BenzaldehydeNSC617208

名称をさらに表示

4‐メトキシ‐2‐ニトロベンズアルデヒド4-メトキシ-2-ニトロベンズアルデヒド4-METHOXY-2-NITRO-BENZALDEHYDE ISO 9001：2015 REACH4-Formyl-3-nitroanisole, 2-Formyl-5-methoxynitrobenzene

4-Methoxy-2-nitrobenzaL2-nitro-4-methoxy benzaldehydeSCHEMBL1572278CHEMBL1994608CL8363SBB052192AKOS005257256AB01428

データベース識別子

CAS: 22996-21-0
PubChem CID: 357691
DTXSID: DTXSID30326801
ChEMBL: CHEMBL1994608
EC Number: 685-569-9
Nikkaji: J2.363.174A

物性

構造計算による物性

XLogP: 1.3
極性表面積: 72.1 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: 2
重原子数: 13
形式電荷: 0
複雑度: 201

物理化学的性質

融点: 95.5 · 95.5-96 °C(Solv: chloroform (67-66-3); ligroine (8032-32-4))
沸点: 354.7 · 354.7±27.0 °C(Predicted)
比重(密度): 1.322 · 1.322±0.06 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
外見: powder
色: Yellow
CAS データベース: 22996 · 22996-21-0(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.

Warning

H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 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 Irrit. 2 (50%)

安全データ

hs_code: 2913000090
hazard_code: Xi

化学と産業

応用分野 · 1 件

使用4-Methoxy-2-nitrobenzaldehyde is soluble in both water and ethanol. Its uses include the study of enzyme inhibition and regulation of gene expression. As an inhibitor of drug-metabolizing enzymes, it binds to the active site of the enzyme and impedes its catalytic function. In addition, it is an important tool for studying the regulation of gene expression.