3'-ニトロ-4'-クロロアセトフェノン

4'-Chloro-3'-nitroacetophenone

HCID 79596CAS 5465-65-6

部分構造検索類似構造を探す

基本情報

標準SMILES: CC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: YEVPHFIFGUWSMG-UHFFFAOYSA-N
分子式: C8H6ClNO3
平均分子量: 199.59 g/mol
単同位体質量: 199.00362073

名称と識別子

優先名称: 4'-Chloro-3'-nitroacetophenone
IUPAC: 1-(4-chloro-3-nitrophenyl)ethanone
現地名: 3'-ニトロ-4'-クロロアセトフェノン
英語名: 4'-Chloro-3'-nitroacetophenone
分子式: C8H6ClNO3
分子量: 199.59

名称と別名

4'-Chloro-3'-nitroacetophenone1-(4-Chloro-3-nitrophenyl)ethanone4-Chloro-3-nitroacetophenoneEthanone, 1-(4-chloro-3-nitrophenyl)-Acetophenone, 4'-chloro-3'-nitro-UNII-GKV85F2ZXLGKV85F2ZXLEINECS 226-769-42-chloro-5-acetylnitrobenzene1-acetyl-4-chloro-3-nitrobenzeneNSC-258203'-NITRO-4'-CHLOROACETOPHENONE

名称をさらに表示

1-(4-クロロ-3-ニトロフェニル)エタノン4'-クロロ-3'-ニトロアセトフェノン3'-ニトロ-4'-クロロアセトフェノン4'-クロロ-3'-ニトロアセトフェノン塩化物4′-クロロ-3′-ニトロアセトフェノン1-(4-クロロ-3-ニトロフェニル)エタン-1-オン3′-ニトロ-4′-クロロアセトフェノンLABOTEST-BB LT002329603Nitro-4Chlorocetophenone4-chloro-3-niroacetophenone4-Chloro-3-nitriacetophenone3'-NITRO-4'-CHLORO ACETOPHENONE4'-Chloro-3'-nitroacetophenone,98%4'-Chloro-3'-nitroacetophenone >

DTXSID0022228YEVPHFIFGUWSMG-UHFFFAOYSA-NSC 258204-ACETYL-1-CHLORO-2-NITROBENZENE1-{4-chloro-3-nitrophenyl}ethanoneRefChem:95946DTXCID402228226-769-4

データベース識別子

CAS: 5465-65-6
PubChem CID: 79596
DTXSID: DTXSID0022228
UNII: GKV85F2ZXL
EC Number: 226-769-4
Nikkaji: J99.598C

物性

構造計算による物性

XLogP: 2
極性表面積: 62.9 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 1
重原子数: 13
形式電荷: 0
複雑度: 226

物理化学的性質

融点: 99 · 99-101 °C(lit.)
沸点: 160 °C · 160°C (rough estimate)
比重(密度): 1.4125 · 1.4125 (rough estimate)
屈折率: 1.6 · 1.6000 (estimate)
貯蔵温度: Store at room temperature
外見: powder to crystal
色: White to Light yellow to Green
BRN: 1640627 · 1640627
InChI: 1S/C8H6ClNO3/c1-5(11)6-2-3-7(9)8(4-6)10(12)13/h2-4H,1H3
InChIKey: YEVPHFIFGUWSMG-UHFFFAOYSA-N
SMILES: CC(=O)c1ccc(Cl)c(c1)[N+]([O-])=O
CAS データベース: 5465 · 5465-65-6(CAS DataBase Reference)

化学的性質

化学的特性light yellow powder

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (88%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 50 reports by companies from 5 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 (88%)

安全データ

wgk: 3
hs_code: 29147000
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36-37/39
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 3 件

用途有機合成原料。

使用4′-Chloro-3′-nitroacetophenone was used to prepare starting reagent for the synthesis of 6- and 7-acetyl-3-methyl-2-quinoxalinecarboxamide1,4-dioxides.

一般的な説明4′-Chloro-3′-nitroacetophenone is the intermediate formed during the synthesis of 4-chloro-3-nitrostyrene. It participates in deamination reaction of 4-chloro-5- and -3-nitro-2-aminoacetophanones.