2,4-ジニトロフェニル酢酸

2,4-Dinitrophenylacetic acid

HCID 221513

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基本情報

CAS: 643-43-6
標準SMILES: O=C(O)Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: KCNISYPADDTFDO-UHFFFAOYSA-N
分子式: C8H6N2O6
平均分子量: 226.14 g/mol
単同位体質量: 226.02258591

概要

RN given refers to parent cpd

名称と識別子

優先名称: 2,4-Dinitrophenylacetic acid
IUPAC: 2-(2,4-dinitrophenyl)acetic acid
現地名: 2,4-ジニトロフェニル酢酸
英語名: 2,4-Dinitrophenylacetic acid
分子式: C8H6N2O6
分子量: 226.14

名称と別名

2,4-Dinitrophenylacetic acid643-43-6Benzeneacetic acid, 2,4-dinitro-DTXSID20862349RefChem:443840DTXCID10811129211-398-22-(2,4-dinitrophenyl)acetic acid(2,4-Dinitrophenyl)acetic acidNSC6225MFCD0000722724-Dinitrophenylacetic Acid

名称をさらに表示

2,4-ジニトロフェニル酢酸2-(2,4-ジニトロフェニル)酢酸2,4-ジニトロベンゼン酢酸(2,4-ジニトロフェニル)酢酸2,4-Dinitrophenyla2,4-DinitrophenylaceDINITRO PHENYLACETIC ACID2,4-dinitro-benzeneaceticaci(2,4-dinitrophenyl)-aceticaci2,4-DinitrophenylaceticAcid>Benzeneacetic acid, 2,4-dinitro-2,4-Dinitrophenylacetic acid, 98%,2,4-DINITROPHENYLACETIC ACID, TECH.

NSC-62252,4-dimtrophenylacetic acidNCIStruc1_000234NCIStruc2_000110Benzeneacetic acid,4-dinitro-SCHEMBL8659862,4-DINITROPHENOXAZINEAcetic acid,4-dinitrophenyl)-

データベース識別子

CAS: 643-43-6
PubChem CID: 221513
DTXSID: DTXSID20862349
ChEMBL: CHEMBL1741495
EC Number: 211-398-2
Nikkaji: J134.604K

物性

構造計算による物性

XLogP: 1.1
極性表面積: 129 Å²
水素結合供与体数: 1
水素結合受容体数: 6
回転可能結合数: 2
重原子数: 16
形式電荷: 0
複雑度: 307

実験および物理化学的性質

Chemical ClassesNitrogen Compounds -> Other Aromatics (Nitrogen)

Vapor Pressure0.00000061 [mmHg]

Physical DescriptionPowder; [Alfa Aesar MSDS]

物理化学的性質

融点: 169 · 169-175 °C (lit.)
沸点: 367.74 °C · 367.74°C (rough estimate)
比重(密度): 1.6136 · 1.6136 (rough estimate)
屈折率: 1.6 · 1.6000 (estimate)
貯蔵温度: 30 °C · Store below +30°C.
酸解離定数(Pka): 1 · pK1:3.50 (25°C)
外見: powder to crystal
色: White to Orange to Green
BRN: 1990798 · 1990798
InChI: 1S/C8H6N2O6/c11-8(12)3-5-1-2-6(9(13)14)4-7(5)10(15)16/h1-2,4H,3H2,(H,11,12)
InChIKey: KCNISYPADDTFDO-UHFFFAOYSA-N
SMILES: OC(=O)Cc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O
CAS データベース: 643 · 643-43-6(CAS DataBase Reference)
EPAの化学物質情報: 2 · Benzeneacetic acid, 2,4-dinitro- (643-43-6)

化学的性質

化学的特性beige crystalline powder

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): 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 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazards SummaryA skin and strong eye irritant; [Alfa Aesar MSDS]

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
tsca: TSCA listed
rtecs: AH2230000
ridadr: 1479
hs_code: 29163990
risk_code: 36/37/38
消防法: 危-5-II
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36
hazard_class: 5.1
packing_group: III
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

用途と製造

General Manufacturing InformationBenzeneacetic acid, 2,4-dinitro-: INACTIVE

応用分野

使用2,4-Dinitrophenylacetic acid was used in the preparation of 2-hydroxy-4-nitrohenzonitrile, required for the synthesis of parabactin azide (catecholamide siderophore photoaffinity label).

一般的な説明Coupling of 2,4-dinitrophenylacetic acid with diazonium salts has been reported.