(2-Nitrophenyl)acetic acid (HCID 77337)

概要

(2-nitrophenyl)acetic acid is a member of the class of phenylacetic acids that is phenylacetic acid in which the phenyl grup is substituted at the ortho- position by a nitro group. It is a member of phenylacetic acids and a C-nitro compound. It is functionally related to a nitrobenzene and a phenylacetic acid.

名称と識別子

優先名称: (2-Nitrophenyl)acetic acid
IUPAC: 2-(2-nitrophenyl)acetic acid
現地名: 2-ニトロフェニル酢酸
英語名: 2-Nitrophenylacetic acid
分子式: C8H7NO4
分子量: 181.15

名称と別名

2-Nitrophenylacetic acid3740-52-12-(2-nitrophenyl)acetic acido-Nitrophenylacetic acid(2-Nitrophenyl)acetic acidBenzeneacetic acid, 2-nitro-2-Nitrobenzeneacetic acid2-(o-Nitrophenyl)acetic acidAcetic acid, (o-nitrophenyl)-(ortho-Nitrophenyl)acetic acid05TN0SUY38DTXSID0063157

名称をさらに表示

2-ニトロフェニル酢酸2-(2-ニトロフェニル)酢酸(o-ニトロフェニル)酢酸2-ニトロベンゼン酢酸o-ニトロフェニル酢酸2-(o-ニトロフェニル)酢酸(2-ニトロフェニル)酢酸o-ニトロベンゼン酢酸2‐ニトロフェニル酢酸RARECHEM AL BO 0228NITROPHENYLACETICACIDBenzocaine Impurity 132-Nitrophenylessigsαure2-nitro-benzeneaceticaci2-nitrobenzeneaceticacid(2-Nitrophenly)AceticAcid

NSC-16624CHEBI:187870RefChem:88744DTXCID8039324223-128-0MFCD00007190(2-Nitro-phenyl)-acetic acidCCRIS 2336

データベース識別子

CAS: 3740-52-1
PubChem CID: 77337
DTXSID: DTXSID0063157
ChEBI: CHEBI:187870
UNII: 05TN0SUY38
EC Number: 223-128-0
Nikkaji: J27.572G、J714.505E

物性

構造計算による物性

XLogP: 1.6
極性表面積: 83.1 Å²
水素結合供与体数: 1
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: 211

実験および物理化学的性質

Chemical ClassesNitrogen Compounds -> Nitros, Aromatic

SpringerMaterials PropertiesChemical shift

Physical DescriptionPale yellow odorless crystalline powder; [Alfa Aesar MSDS]

物理化学的性質

融点: 137 · 137-140 °C (lit.)
沸点: 314.24 °C · 314.24°C (rough estimate)
比重(密度): 1.4283 · 1.4283 (rough estimate)
屈折率: 1.5468 · 1.5468 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(Pka): 4 · 4(at 25℃)
外見: 結晶性粉末
色: 黄色からベージュ
BRN: 1959243 · 1959243
InChI: InChI=1S/C8H7NO4/c10-8(11)5-6-3-1-2-4-7(6)9(12)13/h1-4H,5H2,(H,10,11)
InChIKey: WMUZDBZPDLHUMW-UHFFFAOYSA-N
SMILES: C1(CC(O)=O)=CC=CC=C1[N+]([O-])=O
CAS データベース: 3740 · 3740-52-1(CAS DataBase Reference)
NISTの化学物質情報: 2 · Benzeneacetic acid, 2-nitro-(3740-52-1)
EPAの化学物質情報: 2 · 2-Nitrophenylacetic acid (3740-52-1)

化学的性質

化学的特性yellow to 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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationBenzeneacetic acid, 2-nitro-: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryA skin and strong eye irritant; Suspected mutagen; [Alfa Aesar MSDS] See Nitrobenzene. See Phenylacetic acid.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
tsca: TSCA listed
rtecs: AJ1130000
毒性: mmo-sat 500 mg/plate MUREAV 170,11,86
hs_code: 29163900
risk_code: 36/37/38-68
hazard_code: Xi,Xn
safety_code: 26-36-37/39
hazard_class: IRRITANT
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-nitro-: INACTIVE

応用分野

用途有機合成用試薬。

使用2-Nitrophenylacetic acid was used as an internal standard in the determination of the theophylline solubilizer salicylamide-O-acetic acid.

調製方法

純化方法The acid crystallises as yellow needles from EtOH, EtOH/water and dry it over P2O5 under vacuum. The amide has m 160-161o (from *C6H6 plates or EtOH, needles). [Beilstein 9 III 2282, 9 IV 1687.]