5-クロロ-2-ニトロベンゾトリフルオリド

5-Chloro-2-nitrobenzotrifluoride

HCID 67052CAS 118-83-2

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)cc1C(F)(F)F
InChIKey: CFPIGEXZPWTNOR-UHFFFAOYSA-N
分子式: C7H3ClF3NO2
平均分子量: 225.55 g/mol
単同位体質量: 224.98044068

名称と識別子

優先名称: 5-Chloro-2-nitrobenzotrifluoride
IUPAC: 4-chloro-1-nitro-2-(trifluoromethyl)benzene
現地名: 5-クロロ-2-ニトロベンゾトリフルオリド
英語名: 5-Chloro-2-nitrobenzotrifluoride
分子式: C7H3ClF3NO2
分子量: 225.55

名称と別名

5-Chloro-2-nitrobenzotrifluoride4-Chloro-1-nitro-2-(trifluoromethyl)benzene2-nitro-5-chlorobenzotrifluorideBenzene, 4-chloro-1-nitro-2-(trifluoromethyl)-5-Chloro-alpha,alpha,alpha-trifluoro-2-nitrotolueneNN9BZF8WYADTXSID301519985-CHLORO-2-NITRO(TRIFLUOROMETHYL)BENZENE4-NITRO-3-TRIFLUOROMETHYL-1-CHLOROBENZENETOLUENE, 5-CHLORO-.ALPHA.,.ALPHA.,.ALPHA.-TRIFLUORO-2-NITRO-RefChem:102333DTXCID4074489

名称をさらに表示

5-クロロ-2-ニトロベンゾトリフルオリド4-クロロ-1-ニトロ-2-(トリフルオロメチル)ベンゼン1-ニトロ-2-(トリフルオロメチル)-4-クロロベンゼン5-クロロ-α,α,α-トリフルオロ-2-ニトロトルエン1-(トリフルオロメチル)-2-ニトロ-5-クロロベンゼン4-クロロ-2-トリフルオロメチル-1-ニトロベンゼン5-クロロ-2-ニトロベンゾトリフルオライド5クロロ2ニトロベンゾトリフルオライド４クロロ１ニトロ２（トリフルオロメチル）ベンゼン5-CHLORO-2-NITRO-TIMTEC-BB SBB0099054-Chloro-1-nitro-2-Regorafenib impurity 1192-nitro-5-fluorotrifluorotoluol5-Chloro-2-Nitrobenzotrifluride5-Chloro-2-nitrobenzotriluoride3-CHLORO-6-NITROBENZOTRIFLUORIDE

TOLUENE, 5-CHLORO-ALPHA,ALPHA,ALPHA-TRIFLUORO-2-NITRO-CFPIGEXZPWTNOR-UHFFFAOYSA-N118-83-2MFCD000072985-chloro-2-nitro-a,a,a-trifluorotolueneUNII-NN9BZF8WYADS-134134-Chloro-1-nitro-2-(trifluoromethyl)benzene #

データベース識別子

CAS: 118-83-2
PubChem CID: 67052
DTXSID: DTXSID30151998
UNII: NN9BZF8WYA
EC Number: 204-280-7
Nikkaji: J141.352J

物性

構造計算による物性

XLogP: 3.8
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: 5
回転可能結合数: 0
重原子数: 14
形式電荷: 0
複雑度: 228

実験および物理化学的性質

PFASPFAS -> PFAS identified in REACH Regulation EC No. 1272/2008

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

物理化学的性質

融点: 21 °C · 21 °C
沸点: 222 · 222-224 °C
比重(密度): 1.526 g/mL · 1.526 g/mL at 25 °C(lit.)
蒸気圧: 56 · 56-1013hPa at 130-222.5℃
屈折率: 20 · n20/D 1.499(lit.)
闪点: 217 °F · 217 °F
貯蔵温度: Sealed in dry,Room Temperature
外見: clear liquid
比重: 1.526 · 1.526
色: Light yellow to Yellow to Green
水溶解度: 168 mg/L · 168mg/L（20℃）
BRN: 1973477 · 1973477
LogP: 3.42 at · 3.42 at 25℃
CAS データベース: 118 · 118-83-2(CAS DataBase Reference)
NISTの化学物質情報: 5 · 5-Chloro-2-nitrobenzotrifluoride(118-83-2)

化学的性質

化学的特性colorless to light yellow liquid

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (14.3%): 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 49 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationStatus: Active Update: 03-12-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/11764

Hazard Classes and CategoriesAcute Tox. 4 (14.3%)

安全データ

wgk: 2
ridadr: 2810
hs_code: 29049090
risk_code: 36/37/38-20/21/22
化審法: (3)-452
消防法: 危-4-3-III
hazard_code: Xi,Xn
hazard_note: Irritant
safety_code: 26-28-36/39-36/37/39-36
hazard_class: 6.1
packing_group: III

化学と産業

応用分野 · 3 件

用途有機合成原料。

説明5-Chloro-2-nitrobenzotrifluoride (5-chloro-2-nitrobenzotrifluoride) is an organic compound that is mainly used in the field of organic synthesis, especially in the pharmaceutical industry as an intermediate for the synthesis of certain drugs.

使用5-Chloro-2-nitrobenzotrifluoride serves as a reagent for synthesizing 2,6-dimethyl-4-(4-nitro-3-(trifluoromethyl)phenoxy)aniline by reacting with 4-amino-3,5-xylenol[1]. It reacts with hexadecylamine under reflux to produce N-hexadecyl-4-nitro-3-(trifluoromethyl)aniline (Amp-NTA)[2].