3-(トリフルオロメチル)ピラゾール

3-(Trifluoromethyl)pyrazole

HCID 1807034

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 20154-03-4
標準SMILES: FC(F)(F)c1ccn[nH]1
InChIKey: PYXNITNKYBLBMW-UHFFFAOYSA-N
分子式: C4H3F3N2
平均分子量: 136.08 g/mol
単同位体質量: 136.02483276

概要

3-(Trifluoromethyl)-1H-pyrazole is a member of pyrazoles.

名称と識別子

優先名称: 3-(Trifluoromethyl)pyrazole
IUPAC: 5-(trifluoromethyl)-1H-pyrazole
現地名: 3-(トリフルオロメチル)ピラゾール
英語名: 3-(Trifluoromethyl)pyrazole
分子式: C4H3F3N2
分子量: 136.08

名称と別名

3-(Trifluoromethyl)pyrazoleRefChem:496422628-556-520154-03-45-(trifluoromethyl)-1H-pyrazole3-(trifluoromethyl)-1H-pyrazole1087160-38-01H-Pyrazole, 3-(trifluoromethyl)-3-TrifluoromethylpyrazoleMFCD001150183-trifluoromethyl-1h-pyrazole5-Trifluoromethyl-1H-pyrazole

名称をさらに表示

3-(トリフルオロメチル)ピラゾール3-(トリフルオロメチル)-1H-ピラゾールAKOS B018777AKOS PAO-1199BUTTPARK 29\08-71TIMTEC-BB SBB000068ART-CHEM-BB B0187773-(trifloromethyl)-1H-pyrazole3-(Trifluoromethyl)pyrazole 99%

trifluoromethylpyrazole3-trifluoromethyl pyrazole3-trifluoromethyl-pyrazoleMFCD098605823-(trifluormethyl)-pyrazoleSCHEMBL158876AB03471EN300-42356

データベース識別子

CAS: 20154-03-4
PubChem CID: 1807034
DTXSID: DTXSID00942198
ChEBI: CHEBI:195142
EC Number: 628-556-5
Nikkaji: J1.026.881H、J601.181K

物性

構造計算による物性

XLogP: 1.1
極性表面積: 28.7 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: 9
形式電荷: 0
複雑度: 100

物理化学的性質

融点: 45 · 45-47 °C (lit.)
沸点: 70 °C/2 · 70 °C/2 mmHg (lit.)
比重(密度): 1.3931 · 1.3931 (estimate)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
外見: powder to crystal
酸解離定数(Pka): 10.56 · 10.56±0.10(Predicted)
色: White to Light yellow
BRN: 1564179 · 1564179
InChI: InChI=1S/C4H3F3N2/c5-4(6,7)3-1-2-8-9-3/h1-2H,(H,8,9)
InChIKey: PYXNITNKYBLBMW-UHFFFAOYSA-N
SMILES: N1C=CC(C(F)(F)F)=N1
CAS データベース: 20154 · 20154-03-4(CAS DataBase Reference)

化学的性質

化学的特性Colorless to light yellow liqui

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, 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 43 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 (100%)

安全データ

wgk: 3
hs_code: 29331990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-37/39
hazard_class: IRRITANT
Hazard Classifications: Eye 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3-(Trifluoromethyl)pyrazole was determined to be a small compound inhibitor of human FATP2.

一般的な説明3-(Trifluoromethyl)pyrazoles is a heterocyclic building block. It undergoes alkylation with alkyl iodides in DMF to afford the N-alkyl pyrazoles. It participates in the synthesis of disubstituted pyrimidines.