2,4-ジクロロ-5-(トリフルオロメチル)ピリミジン塩化物

2,4-Dichloro-5-(trifluoromethyl)pyrimidine

HCID 2782774

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 3932-97-6
標準SMILES: FC(F)(F)c1cnc(Cl)nc1Cl
InChIKey: IDRUEHMBFUJKAK-UHFFFAOYSA-N
分子式: C5HCl2F3N2
平均分子量: 216.97 g/mol
単同位体質量: 215.94688805

名称と識別子

優先名称: 2,4-Dichloro-5-(trifluoromethyl)pyrimidine
IUPAC: 2,4-dichloro-5-(trifluoromethyl)pyrimidine
現地名: 2,4-ジクロロ-5-(トリフルオロメチル)ピリミジン塩化物
英語名: 2,4-Dichloro-5-trifluoromethylpyrimidine
分子式: C5HCl2F3N2
分子量: 216.98

名称と別名

2,4-Dichloro-5-(trifluoromethyl)pyrimidine3932-97-6DTXSID10382283EC 609-648-4RefChem:82332DTXCID80333308609-648-42,4-Dichloro-5-trifluoromethylpyrimidine2,4-Dichloro-5-trifluoromethyl-pyrimidineMFCD034264082,6-Dichloro-5-trifluoromethylpyrimidine; 5-Trifluoromethyl-2,4-dichloropyrimidinePYRIMIDINE, 2,4-DICHLORO-5-(TRIFLUOROMETHYL)-

名称をさらに表示

2,4-ジクロロ-5-トリフルオロメチルピリミジン2,4-ジクロロ-5-(トリフルオロメチル)ピリミジン塩化物2,4-ジクロロ-5-(トリフルオロメチル)ピリミジン2,4-Dichloro-5-trifl4-Dichloro-5-(trifluoroMethyl)2,4-Dichloro-5-(trifluoroMethyl)4-(broMoMethyl)-3-chlorobenzaMide2,6-Dichloro-5-trifluoromethylpyrimidine5-TRIFLUOROMETHYL-2,4-DICHLOROPYRIMIDINE2,4-Dichloro-5-(trifluoromethyl)-1,3-diazine2,4-Dichloro-5-(trifluoroMethyl)pyriMidine 97%

SCHEMBL153856SCHEMBL29392215CS-D0902SBB095342AKOS005063355AB14881AC-6522FD11927

データベース識別子

CAS: 3932-97-6
PubChem CID: 2782774
DTXSID: DTXSID10382283
EC Number: 609-648-4
Nikkaji: J3.064.231G

物性

構造計算による物性

XLogP: 3
極性表面積: 25.8 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: 12
形式電荷: 0
複雑度: 163

実験および物理化学的性質

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

物理化学的性質

沸点: 49 ℃/32mm · 49℃/32mm
比重(密度): 1.609 g/mL · 1.609 g/mL at 25 °C
屈折率: 1.4749 · 1.4749
闪点: 200 · 200 ºF
貯蔵温度: 2 · 2-8°C
溶解性: クロロホルム、メタノール
外見: 無色～淡黄色の透明な液体
酸解離定数(Pka): -4.89 · -4.89±0.29(Predicted)
InChI: InChI=1S/C5HCl2F3N2/c6-3-2(5(8,9)10)1-11-4(7)12-3/h1H
InChIKey: VABVSVZAESMOCH-UHFFFAOYSA-N
SMILES: C1(Cl)=NC=C(C(F)(F)F)C(Cl)=N1
CAS データベース: 3932 · 3932-97-6(CAS DataBase Reference)

化学的性質

化学的特性White liquid or solid

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H300 (84.1%): Fatal if swallowed [Danger Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P316, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 63 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: 07-10-2014 https://echa.europa.eu/registration-dossier/-/registered-dossier/6531

Hazard Classes and CategoriesAcute Tox. 2 (84.1%)

安全データ

wgk: 3
ridadr: UN 2810
hs_code: 29335990
risk_code: 36/37/38-36-25
hazard_code: Xi,C,T
hazard_note: Irritant
safety_code: 26-36/37/39-45
hazard_class: 8
packing_group: Ⅲ
Hazard Classifications: Acute Tox. 2 OralEye Irrit. 2
ストレージクラス: 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials

化学と産業

応用分野

使用2,4-Dichloro-5-trifluoromethylpyrimidine is a reactant in the preparation of pyrimidine derivatives as inhibitors of gene ALK protein Kinase phosphorylating kinase and as cell proliferation inhibitors.