4-クロロ-2-フルオロニトロベンゼン

4-Chloro-2-fluoro-1-nitrobenzene

HCID 69691CAS 700-37-8

部分構造検索類似構造を探す

基本情報

標準SMILES: O=[N+]([O-])c1ccc(Cl)cc1F
InChIKey: PTCPUGKKWNMITF-UHFFFAOYSA-N
分子式: C6H3ClFNO2
平均分子量: 175.54 g/mol
単同位体質量: 174.98363424

名称と識別子

優先名称: 4-Chloro-2-fluoro-1-nitrobenzene
IUPAC: 4-chloro-2-fluoro-1-nitrobenzene
現地名: 4-クロロ-2-フルオロニトロベンゼン
英語名: 4-Chloro-2-fluoronitrobenzene
分子式: C6H3ClFNO2
分子量: 175.54

名称と別名

4-Chloro-2-fluoro-1-nitrobenzene700-37-8EINECS 211-842-5PTCPUGKKWNMITF-UHFFFAOYSA-DTXSID40220260RefChem:521046DTXCID40142751211-842-5InChI=1/C6H3ClFNO2/c7-4-1-2-6(9(10)11)5(8)3-4/h1-3H4-Chloro-2-fluoronitrobenzene4-chloro-2-fluoro-1-nitro-benzeneMFCD00042211

名称をさらに表示

4-クロロ-2-フルオロニトロベンゼン4-クロロ-2-フルオロ-1-ニトロベンゼン2-フルオロ-4-クロロ-1-ニトロベンゼン1-ニトロ-2-フルオロ-4-クロロベンゼンChlorofluoronitrobenzene2-fluoro-4-chloroitrobenzene4-Chloro-5-fluoronitrobenzene4-Chlor-2-fluor-1-nitrobenzol4-Chloro-2-fluoronitrobenzenen4-Choro-2-fluoro-1-nitrobenzene

Benzene, 4-chloro-2-fluoro-1-nitro-SCHEMBL293484-chloro-2-fluoro-1-nitro benzeneAC-9689SY0131314-Chloro-2-fluoro-1-nitrobenzene, AldrichCPR2-FLUORO-4-CHLORONITROBENZENE1-chloro-3-fluoro-4-nitrobenzene

データベース識別子

CAS: 700-37-8
PubChem CID: 69691
DTXSID: DTXSID40220260
EC Number: 211-842-5
Nikkaji: J193.060E

物性

構造計算による物性

XLogP: 2.6
極性表面積: 45.8 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 0
重原子数: 11
形式電荷: 0
複雑度: 161

物理化学的性質

融点: 48 °C · 48°C
沸点: 241.8 · 241.8±20.0 °C(Predicted)
比重(密度): 1.494 · 1.494±0.06 g/cm3(Predicted)
闪点: 110 ℃ · >110℃
貯蔵温度: Sealed in dry,Room Temperature
外見: powder to crystal
色: White to Light yellow to Green
InChI: InChI=1S/C6H3ClFNO2/c7-4-1-2-6(9(10)11)5(8)3-4/h1-3H
InChIKey: PTCPUGKKWNMITF-UHFFFAOYSA-N
SMILES: C1([N+]([O-])=O)=CC=C(Cl)C=C1F
CAS データベース: 700 · 700-37-8(CAS DataBase Reference)

化学的性質

化学的特性Pale yellow solid

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302+H312+H332 (20%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+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 5 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (60%)

安全データ

wgk: WGK 3
hs_code: 29042090
risk_code: 20/21/22-36/37/38-22
hazard_code: Xi,Xn
safety_code: 26-36/37/39-37
hazard_class: IRRITANT
Hazard Classifications: Acute Tox. 4 Oral
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 2 件

説明4-chloro-2-fluoronitrobenzene is a vital farming intermediate approximately, such as synthetic low toxicity, broad spectrum, ultra-high efficiency weedicide fluthiacetmethyl. The existing synthetic method has a great majority of 2, and 4-dichloronitrobenzene is a starting raw material, so prepare 4-chloro-2-fluoronitrobenzene through the halogen replacement(metathesis)reaction.

使用4-Chloro-2-fluoronitrobenzene serves as a precursor for synthesizing 5-(1H-imidazol-1-yl)-N-methyl-2-nitroaniline via sequential reaction with aqueous methylamine and imidazole[3].