2-クロロ-3,5-ジニトロベンゾトリフルオリド

Benzene, 2-chloro-1,5-dinitro-3-(trifluoromethyl)-

HCID 67851

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 392-95-0
標準SMILES: O=[N+]([O-])c1cc([N+](=O)[O-])c(Cl)c(C(F)(F)F)c1
InChIKey: RLXKADBMLQPLDV-UHFFFAOYSA-N
分子式: C7H2ClF3N2O4
平均分子量: 270.55 g/mol
単同位体質量: 269.96551888

名称と識別子

優先名称: Benzene, 2-chloro-1,5-dinitro-3-(trifluoromethyl)-
IUPAC: 2-chloro-1,5-dinitro-3-(trifluoromethyl)benzene
現地名: 2-クロロ-3,5-ジニトロベンゾトリフルオリド
英語名: 2-Chloro-3,5-dinitrobenzotrifluoride
分子式: C7H2ClF3N2O4
分子量: 270.55

名称と別名

2-Chloro-3,5-dinitrobenzotrifluoride392-95-02-Chloro-1,5-dinitro-3-(trifluoromethyl)benzeneBenzene, 2-chloro-1,5-dinitro-3-(trifluoromethyl)-EINECS 206-883-0DTXSID9073177RefChem:562569DTXCID4039607206-883-0C7H2ClF3N2O4MFCD000070762-chloro-3,5-dinitro-benzotrifluoride

名称をさらに表示

2-クロロ-3,5-ジニトロベンゾトリフルオリド2-クロロ-1-(トリフルオロメチル)-3,5-ジニトロベンゼン1,5-ジニトロ-2-クロロ-3-(トリフルオロメチル)ベンゼン1-クロロ-2,4-ジニトロ-6-(トリフルオロメチル)ベンゼン2-クロロ-1,5-ジニトロ-3-(トリフルオロメチル)ベンゼン1-(トリフルオロメチル)-2-クロロ-3,5-ジニトロベンゼン2-クロロ-3,5-ジニトロ-1-(トリフルオロメチル)ベンゼン2-クロロ-3,5-ジニトロベンゾトリフルオライド塩化物2-クロロ-3,5-ジニトロベンゾトリフルオライド2-Chloro-3,5-dinitro2-Choro-3,5-dinitrobeLABOTEST-BB LT001598137-cyclohexyl-2-oxepanone2-Choro-3,5-dinitrobenzotrifluoride2-CHLORO-3,5-BINITROTRIFLUOROTOLUENE2-Chlorine-3.5-binitrobenzotrifluoride2-Chlorine-3,5-Dinitrobenzotrifluoride

4-chloro-5-trifluoromethyl-1,3-dinitrobenzene2-Chloro-1,5-dinitro-3-(trifluoromethyl)benzene #AM61946SCHEMBL1204635SCHEMBL1943291SCHEMBL29623700SBB057300AKOS015889826

データベース識別子

CAS: 392-95-0
PubChem CID: 67851
DTXSID: DTXSID9073177
EC Number: 206-883-0
Nikkaji: J208.245D

物性

構造計算による物性

XLogP: 3.1
極性表面積: 91.6 Å²
水素結合供与体数: 0
水素結合受容体数: 7
回転可能結合数: 0
重原子数: 17
形式電荷: 0
複雑度: 327

物理化学的性質

融点: 62 · 62-64 °C(lit.)
沸点: 250 C · 250C
比重(密度): 1.706 · 1.706±0.06 g/cm3(Predicted)
貯蔵温度: 2 · Storage temp. 2-8°C
溶解性: Chloroform (Slightly), Methanol (Slightly)
外見: Solid
水溶解度: 水に不溶。クロロホルム、メタノールに可溶。
BRN: 2061156 · 2061156
InChI: InChI=1S/C7H2ClF3N2O4/c8-6-4(7(9,10)11)1-3(12(14)15)2-5(6)13(16)17/h1-2H
InChIKey: RLXKADBMLQPLDV-UHFFFAOYSA-N
SMILES: C1([N+]([O-])=O)=CC([N+]([O-])=O)=CC(C(F)(F)F)=C1Cl
CAS データベース: 392 · 392-95-0(CAS DataBase Reference)
EPAの化学物質情報: 2 · Benzene, 2-chloro-1,5-dinitro-3-(trifluoromethyl)- (392-95-0)

化学的性質

化学的特性white to light yellow crystal powder

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (91.1%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P317, 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 45 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 CategoriesSkin Irrit. 2 (91.1%)

安全データ

wgk: 3
rtecs: CZ0525750
ridadr: 1759
hs_code: 29049090
risk_code: 36/37/38-34-20/21/22
消防法: 危-5-II
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-37/39-36-45-36/37/39
hazard_class: 8
packing_group: III

化学と産業

応用分野 · 2 件

説明2-Chloro-3, 5-dinitrobenzotrifluoride is a derivative of dinitrobenzotrifluoride. It is used as an important raw material and intermediate in organic Synthesis, Pharmaceuticals, Agrochemicals and Dyestuffs. It can also be used to increase mutagenic activity in the glutathione transferase mutant (C36). It can also be used in Ultrahigh-performance liquid chromatography tandem mass spectrometry (UPLC-MS) for determination of 20 free amino acids.

使用A benzene derivative that increases mutagenic activity in the glutathione transferase mutant (C36).