酢酸 4-ニトロフェニル

4-Nitrophenyl Acetate

HCID 13243CAS 830-03-5
部分構造検索類似構造を探す

基本情報

標準SMILES
CC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIKey
QAUUDNIGJSLPSX-UHFFFAOYSA-N
分子式
C8H7NO4
平均分子量
181.15 g/mol
単同位体質量
181.0375077

概要

4-nitrophenyl acetate is a phenyl acetate resulting from the formal condensation of the hydroxy group of 4-nitrophenol with the carboxy group of acetic acid. It is a member of phenyl acetates and a C-nitro compound. It is functionally related to a 4-nitrophenol.

名称と識別子

優先名称
4-Nitrophenyl Acetate
IUPAC
(4-nitrophenyl) acetate
現地名
酢酸 4-ニトロフェニル
英語名
4-Nitrophenyl acetate
分子式
C8H7NO4
分子量
181.15

名称と別名

4-Nitrophenyl acetate830-03-5p-Acetoxynitrobenzenep-Nitrophenol acetateP-NITROPHENYL ACETATEAcetic acid, 4-nitrophenyl esterAcetic acid p-nitrophenyl esterAcetic acid, p-nitrophenyl esterpara-nitrophenyl acetateNSC-2633I902J0QH9SDTXSID2061191
名称をさらに表示
酢酸 4-ニトロフェニル4-ニトロフェノールアセタートp-アセトキシニトロベンゼン1-ニトロ-4-アセトキシベンゼン4-ニトロフェニル=アセタート1-アセトキシ-4-ニトロベンゼン酢酸(p-ニトロフェニル)酢酸p-ニトロフェニル酢酸4-ニトロフェニル4-アセトキシ-1-ニトロベンゼン酢酸(4-ニトロフェニル)p-ニトロフェニル=アセタートp-ニトロフェノールアセタート4-ニトロフェニルアセテ-ト酢酸4‐ニトロフェニル4-Nitropheyl acetateNSC 2633p-nitrophenyl4-Nitrophenylacetatp-Acetoxynitrobenzenp-nitrophenolacetateLecithin Impurity 14p-Nitrobenzeneacetate
CHEBI:82635RefChem:100096DTXCID0048341212-593-5(4-nitrophenyl) acetateAcetic acid 4-nitrophenyl esterp-Nitrophenyl acetate (VAN)MFCD00007326

データベース識別子

CAS
830-03-5
PubChem CID
13243
DTXSID
DTXSID2061191
ChEMBL
CHEMBL40988
ChEBI
CHEBI:82635
UNII
I902J0QH9S
EC Number
212-593-5
Nikkaji
J45.688H

物性

構造計算による物性

XLogP
1.5
極性表面積
72.1 Ų
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

実験および物理化学的性質

Chemical ClassesNitrogen Compounds -> Other Aromatics (Nitrogen)
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
LogP1.5
Vapor Pressure0.00186 [mmHg]
Physical DescriptionWhite crystalline solid; [Alfa Aesar MSDS]

物理化学的性質

融点
75 · 75-77 °C (lit.)
沸点
314.24 °C · 314.24°C (rough estimate)
比重(密度)
1.4283 · 1.4283 (rough estimate)
蒸気圧
1.28 Pa · 1.28Pa at 20℃
屈折率
1.5468 · 1.5468 (estimate)
貯蔵温度
-20 °C · -20°C

化学的性質

化学的特性off-white or beige powder

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H272 (100%): May intensify fire; oxidizer [Danger Oxidizing liquids; Oxidizing solids]

P210, P220, P261, P264+P265, P272, P280, P302+P352, P305+P354+P338, P317, P321, P333+P317, P362+P364, P370+P378, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 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

Regulatory Information · 3 件

Chemical: Acetic acid, 4-nitrophenyl ester

Status: Active Update: 12-04-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/17205

Acetic acid, 4-nitrophenyl ester: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryIntravenous LD50 (mouse) = 180 mg/kg; [RTECS] May cause irritation; [Alfa Aesar MSDS] See Phenyl acetate. See Nitrobenzene.
Hazard Classes and CategoriesOx. Sol. 3 (100%)

安全データ

wgk
3
tsca
TSCA listed
rtecs
AJ1150000
毒性
LD50 ivn-mus: 180 mg/kg CSLNX* NX#00217
hs_code
29153900
risk_code
11-34

化学と産業

用途と製造

General Manufacturing InformationAcetic acid, 4-nitrophenyl ester: ACTIVE

応用分野

使用4-Nitrophenyl Acetate have been used as a substrate to study for the enzymatic activity of Carbonic Anhydrase III isolated from bovine skeletal muscle.

調製方法

純化方法Recrystallise the ester from absolute EtOH [Moss et al. J Am Chem Soc 108 5520 1986]. [Beilstein 6 IV 1298.]

上流・下流製品情報

サプライヤー50 社

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
湖南韵邦生物科技股份有限公司85561037 15386497078 · [email protected]

補足説明

定義ChEBI: An acetate ester resulting from the formal condensation of the hydroxy group of 4-nitrophenol with the carboxy group of acetic acid.

関連反応

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