(4-Nitrophenyl)acetic acid (HCID 4661)

概要

(4-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 para- position by a nitro group. It is a member of phenylacetic acids and a C-nitro compound. It is functionally related to a phenylacetic acid. It is a conjugate acid of a (4-nitrophenyl)acetate.

名称と識別子

優先名称: (4-Nitrophenyl)acetic acid
IUPAC: 2-(4-nitrophenyl)acetic acid
現地名: 4-ニトロフェニル酢酸
英語名: 4-Nitrophenylacetic acid
分子式: C8H7NO4
分子量: 181.15

名称と別名

4-Nitrophenylacetic acid104-03-02-(4-NITROPHENYL)ACETIC ACIDp-nitrophenylacetic acid(4-Nitrophenyl)acetic acid4-Nitrobenzeneacetic acidBenzeneacetic acid, 4-nitro-2-(p-Nitrophenyl)acetic acidAcetic acid, (p-nitrophenyl)-KLB4P626REDTXSID6059289NSC-5398

名称をさらに表示

4-ニトロフェニル酢酸(4-ニトロフェニル)酢酸4-ニトロベンゼン酢酸(p-ニトロフェニル)酢酸p-ニトロ-α-トルイル酸p-ニトロベンゼン酢酸2-(4-ニトロフェニル)酢酸p-ニトロフェニル酢酸4‐ニトロフェニル酢酸4-NITRO-A-TOLUIC ACIDparaNitro Phenyl Acetic Acid4-NitrophenylaceticRARECHEM AL BO 0237-Nitro-a-toluic acid4-Nitrobenzencaceticp-Nitro-α-toluicacidNitrophenylacetic aci

CHEBI:40443RefChem:858156DTXCID8032837203-168-52-(4-Nitrophenoxy)acetic acidMFCD000073834-nitrophenylacetate(4-Nitro-phenyl)-acetic acid

データベース識別子

CAS: 104-03-0
PubChem CID: 4661
DTXSID: DTXSID6059289
ChEBI: CHEBI:40443
UNII: KLB4P626RE
EC Number: 203-168-5
Nikkaji: J10.498A、J714.504G

物性

構造計算による物性

XLogP: 1.4
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: 203

実験および物理化学的性質

Chemical ClassesNitrogen Compounds -> Other Aromatics (Nitrogen)

DrugsPharmaceuticals -> Listed in ZINC15

SpringerMaterials PropertiesChemical shift

LogP1.54

Vapor Pressure0.0000291 [mmHg]

Physical DescriptionPale yellow solid; [Merck Index] Yellow powder; [Alfa Aesar MSDS]

物理化学的性質

融点: 150 · 150-155 °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
外見: 結晶性粉末
酸解離定数(Pka): 3.85 · 3.85(at 25℃)
色: ベージュから黄色
PH: 2.98 at · 2.98 at 22.8℃ and 10g/L
水溶解度: わずかに溶ける
Merck: 14 · 14,6621
BRN: 1911801 · 1911801
InChI: 1S/C8H7NO4/c10-8(11)5-6-1-3-7(4-2-6)9(12)13/h1-4H,5H2,(H,10,11)
InChIKey: YBADLXQNJCMBKR-UHFFFAOYSA-N
SMILES: OC(=O)Cc1ccc(cc1)[N+]([O-])=O
LogP: 0.3 at · 0.3 at 30℃ and pH7.72
CAS データベース: 104 · 104-03-0(CAS DataBase Reference)
EPAの化学物質情報: 4 · 4-Nitrophenylacetic acid (104-03-0)

化学的性質

化学的特性Beige to yellow crystalline powder4-Nitrophenylacetic acid is a member of the class of phenylacetic acids that is phenylacetic acid in which the phenyl grup is substituted at the para- position by a nitro group.

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (93.3%): 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 90 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 2 件

Status: Active Update: 18-11-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/16775

Benzeneacetic acid, 4-nitro-: Does not have an individual approval but may be used under an appropriate group standard

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

Hazard Classes and CategoriesSkin Irrit. 2 (93.3%)

安全データ

wgk: 3
tsca: TSCA listed
rtecs: AJ1130010
ridadr: UN 3077 9 / PGIII
毒性: dnr-bcs 500 mg/disc MUREAV170,11,86
hs_code: 29163900
risk_code: 36/37/38
化審法: (3)-1749
消防法: 危-5-II
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36-37/39
Hazard Classifications: Aquatic Acute 1Aquatic Chronic 1Eye Dam. 1
ストレージクラス: 13 - Non Combustible Solids

化学と産業

用途と製造

General Manufacturing InformationBenzeneacetic acid, 4-nitro-: ACTIVE

応用分野

使用Intermediate for dyestuffs, pharmaceuticals, penicillin precursors, local anesthetics.

調製方法

純化方法Crystallise the acid from EtOH/water (1:1), then from sodium-dried diethyl ether and dry it over P2O5 in vacuo. The styphnate has m 196.5-197o (prisms from EtOH). The amide has m 191o (from EtOH). [Beilstein 9 III 2284, 9 IV 1698.]