4-フルオロ-2-ニトロフェノール

4-Fluoro-2-nitrophenol

HCID 136236CAS 394-33-2

部分構造検索類似構造を探す

基本情報

標準SMILES: O=[N+]([O-])c1cc(F)ccc1O
InChIKey: ZHRLVDHMIJDWSS-UHFFFAOYSA-N
分子式: C6H4FNO3
平均分子量: 157.1 g/mol
単同位体質量: 157.01752121

名称と識別子

優先名称: 4-Fluoro-2-nitrophenol
IUPAC: 4-fluoro-2-nitrophenol
現地名: 4-フルオロ-2-ニトロフェノール
英語名: 2-Nitro-4-fluorophenol
分子式: C6H4FNO3
分子量: 157.1

名称と別名

4-Fluoro-2-nitrophenol394-33-2Phenol, 4-fluoro-2-nitro-DTXSID2075348NSC 10283Phenol, 4fluoro2nitroRefChem:98966DTXCID2039627628-200-9InChI=1/C6H4FNO3/c7-4-1-2-6(9)5(3-4)8(10)11/h1-3,9ZHRLVDHMIJDWSS-UHFFFAOYSA-N2-Nitro-4-fluorophenol

名称をさらに表示

4-フルオロ-2-ニトロフェノール4‐フルオロ‐2‐ニトロフェノール2-ニトロ-4-フルオロフェノール4-Fluoro-2-nitrophenol>Phenol, 4-fluoro-2-nitro-4-Fluoro-2-nitrophenol99%4-Fluoro-2-nitrophenol 99%4-fluoro-2-nitrobenzophenol4-FLUORO-2-NITROPHENOL, 98+%5-Fluoro-2-hydroxynitrobenzene2-Nitro-4-fluorophenol ISO 9001：2015 REACH

4-Fluoro-2-nitro-phenolMFCD000425284-fluoronitrophenolNSC10283SCHEMBL2290934-Fluoro-2-nitrophenol, 99%SCHEMBL15017183NSC-10283

データベース識別子

CAS: 394-33-2
PubChem CID: 136236
DTXSID: DTXSID2075348
EC Number: 628-200-9
Nikkaji: J540.538F

物性

構造計算による物性

XLogP: 1.9
極性表面積: 66.1 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: 0
重原子数: 11
形式電荷: 0
複雑度: 158

実験および物理化学的性質

Chemical ClassesNitrogen Compounds -> Nitrophenols

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Physical DescriptionGold powder; [Sigma-Aldrich MSDS]

物理化学的性質

融点: 75 · 75-77 °C (lit.)
沸点: 234.1 · 234.1±20.0 °C(Predicted)
比重(密度): 1.4306 · 1.4306 (estimate)
貯蔵温度: Inert atmosphere,Room Temperature
外見: powder to crystal
酸解離定数(Pka): 6.76 · 6.76±0.14(Predicted)
色: Orange to Green to Amber
BRN: 1950412 · 1950412
InChI: InChI=1S/C6H4FNO3/c7-4-1-2-6(9)5(3-4)8(10)11/h1-3,9H
InChIKey: ZHRLVDHMIJDWSS-UHFFFAOYSA-N
SMILES: C1(O)=CC=C(F)C=C1[N+]([O-])=O
CAS データベース: 394 · 394-33-2(CAS DataBase Reference)
NISTの化学物質情報: 4 · 4-Fluoro-2-nitrophenol(394-33-2)
EPAの化学物質情報: 4 · 4-Fluoro-2-nitrophenol (394-33-2)

化学的性質

化学的特性yellow crystalline powder

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 reports by companies from 8 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; Prolonged or repeated exposure may cause eye injury; Harmful by ingestion and skin absorption; [Sigma-Aldrich MSDS] See 2-Nitrophenol.

Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全データ

wgk: 3
hs_code: 29089000
risk_code: 20/21/22-36/37/38
hazard_code: Xn,Xi
safety_code: 26-36-37/39
hazard_class: IRRITANT
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye 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-Fluoro-2-nitrophenol may be used in the preparation of 5-fluoro-2-methoxyanilineand 5-fluoro-2-hydroxyaniline.

一般的な説明4-Fluoro-2-nitrophenol is formed during iron(III) nitrate nonahydrate activated by tungstophosphoric acid cesium salt catalyzed nitration of 4-fluorophenol.