CAS 52222-73-8 4-(Trifluoromethyl)-1H-pyrazole (HCID 12777795)

基本情報

CAS: 52222-73-8
標準SMILES: FC(F)(F)c1cn[nH]c1
InChIKey: KDEJQUNODYXYBJ-UHFFFAOYSA-N
分子式: C4H3F3N2
平均分子量: 136.08 g/mol
単同位体質量: 136.02483276

名称と識別子

優先名称: 4-(Trifluoromethyl)-1H-pyrazole
IUPAC: 4-(trifluoromethyl)-1H-pyrazole
現地名: 4-(トリフルオロメチル)-1H-ピラゾール
英語名: 4-(trifluoromethyl)-1H-pyrazole
分子式: C4H3F3N2
分子量: 136.08

名称と別名

4-(trifluoromethyl)-1H-pyrazole52222-73-8DTXSID50509614RefChem:289516DTXCID80460421694-800-24-Trifluoromethyl-1H-pyrazole1H-Pyrazole, 4-(trifluoromethyl)-MFCD112265724-(Trifluoromethyl)pyrazole4-TRIFLUOROMETHYLPYRAZOLESCHEMBL324373

名称をさらに表示

4-(トリフルオロメチル)-1H-ピラゾール4-(トリフルオロメチル)ピラゾール4-(TRIFLUOROMETHYL)-1H-PYRAZOL4-Trifluoromethyl-1H-pyrazole,97%

4-(trifluoromethyl)-1 h-pyrazoleCS-W004212HY-W004212BD-0296SY047904EN300-429994-trifluoromethyl pyrazoleBB 0261684

データベース識別子

CAS: 52222-73-8
PubChem CID: 12777795
DTXSID: DTXSID50509614
EC Number: 694-800-2
Nikkaji: J718.784J

物性

構造計算による物性

XLogP: 1.9
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: 76 · 76-78°
沸点: 177.7 · 177.7±35.0 °C(Predicted)
比重(密度): 1.44 · 1.440±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
外見: powder to crystal
酸解離定数(Pka): 11.14 · 11.14±0.50(Predicted)
色: White to Orange to Green
InChI: InChI=1S/C4H3F3N2/c5-4(6,7)3-1-8-9-2-3/h1-2H,(H,8,9)
InChIKey: KDEJQUNODYXYBJ-UHFFFAOYSA-N
SMILES: N1C=C(C(F)(F)F)C=N1

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (90.7%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, 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 43 reports by companies from 6 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. 3 (90.7%)

安全データ

wgk: 3
ridadr: UN 2811 6.1 / PGIII
hs_code: 2933199090
risk_code: 25-36/37/38
hazard_code: T
safety_code: 26-45
hazard_class: IRRITANT
Hazard Classifications: Acute Tox. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

化学と産業

応用分野

使用It is used as pharmaceutical intermediates. The palladium-catalyzed cross-coupling reactions of 5-tributylstannyl-4-fluoro-1H-pyrazole with aryl iodides provided high yields of the corresponding 5-aryl-4-fluoro-1H-pyrazoles.