3-メチル-5-(トリフルオロメチル)-1H-ピラゾール

1H-Pyrazole, 3-methyl-5-(trifluoromethyl)-

HCID 139077

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 10010-93-2
標準SMILES: Cc1cc(C(F)(F)F)n[nH]1
InChIKey: DLCHCAYDSKIFIN-UHFFFAOYSA-N
分子式: C5H5F3N2
平均分子量: 150.103 g/mol
単同位体質量: 150.04048282

名称と識別子

優先名称: 1H-Pyrazole, 3-methyl-5-(trifluoromethyl)-
IUPAC: 5-Methyl-3-(trifluoromethyl)-1H-pyrazole
現地名: 3-メチル-5-(トリフルオロメチル)-1H-ピラゾール
英語名: 3-Methyl-5-(trifluoromethyl)pyrazole
分子式: C5H5F3N2
分子量: 150.1

名称と別名

3-メチル-5-(トリフルオロメチル)-1H-ピラゾール3-メチル-5-(トリフルオロメチル)ピラゾール3‐メチル‐5‐(トリフルオロメチル)ピラゾール5-メチル-3-(トリフルオロメチル)-1H-ピラゾールC5H5F3N2AKOS B014453AKOS PAO-1253AKOS PAO-1201AKOS BBS-00002817BUTTPARK 76\07-66BUTTPARK 29\08-72CBI-BB ZERO/006128

名称をさらに表示

ART-CHEM-BB B014453TIMTEC-BB SBB004075

データベース識別子

CAS: 10010-93-2
PubChem CID: 139077
DTXSID: DTXSID10142940
ChEMBL: CHEMBL2323846
ChEBI: CHEBI:194935
EC Number: 628-423-1
Nikkaji: J100.009H、J405.330C

物性

構造計算による物性

XLogP: 1.5
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: 10
形式電荷: 0
複雑度: 123

物理化学的性質

融点: 88 · 88-90 °C(lit.)
沸点: 187 ℃ · 187℃
比重(密度): 1.355 · 1.355
闪点: 67 ℃ · 67℃
貯蔵温度: Inert atmosphere,Room Temperature
酸解離定数(Pka): 11.12 · 11.12±0.10(Predicted)
外見: 粉
色: 白い
InChI: InChI=1S/C5H5F3N2/c1-3-2-4(10-9-3)5(6,7)8/h2H,1H3,(H,9,10)
InChIKey: DLCHCAYDSKIFIN-UHFFFAOYSA-N
SMILES: N1C(C(F)(F)F)=CC(C)=N1
CAS データベース: 10010 · 10010-93-2(CAS DataBase Reference)

化学的性質

化学的特性White to orange solid

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 44 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.7%)

安全データ

wgk: 3
hs_code: 29339900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
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

使用3-Methyl-5-(trifluoromethyl)pyrazole is a reagent used in the preparation of (fluoromethyl)pyrazole via microwave-assisted Stille coupling.

一般的な説明3-Methyl-5-(trifluoromethyl)pyrazole is a pyrazole derivative. It has been reported to be synthesized from 3-methyl-5-trifluoromethyl-1H-pyrazole.