CAS 60061-68-9 4-Bromo-3-methyl-5-(trifluoromethyl)pyrazole (HCID 2736430)

基本情報

CAS: 60061-68-9
標準SMILES: Cc1[nH]nc(C(F)(F)F)c1Br
InChIKey: PDSOUBXNWWZCNB-UHFFFAOYSA-N
分子式: C5H4BrF3N2
平均分子量: 229 g/mol
単同位体質量: 227.95099489

名称と識別子

優先名称: 4-Bromo-3-methyl-5-(trifluoromethyl)pyrazole
IUPAC: 4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazole
現地名: 4-ブロモ-3-メチル-5-(トリフルオロメチル)ピラゾール
英語名: 4-Bromo-3-methyl-5-(trifluoromethyl)-1H-pyrazole
分子式: C5H4BrF3N2
分子量: 229

名称と別名

4-Bromo-3-Methyl-5-(Trifluoromethyl)-1h-Pyrazole4-bromo-3-methyl-5-(trifluoromethyl)pyrazoleRefChem:519996641-342-660061-68-94-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazole4-bromo-5-methyl-3-(trifluoromethyl)pyrazole4-Bromo-5-methyl-3-trifluoromethylpyrazoleMFCD080609514-Bromo-3-methyl-5-trifluoromethyl-1H-pyrazoleMFCD001202661H-Pyrazole, 4-bromo-3-methyl-5-(trifluoromethyl)-

名称をさらに表示

4-ブロモ-3-メチル-5-(トリフルオロメチル)ピラゾール4-ブロモ-5-メチル-3-(トリフルオロメチル)-1H-ピラゾール4-ブロモ-3-メチル-5-(トリフルオロメチル)-1H-ピラゾール4-Bromo-3-methyl-5-(trifluoromethyl)pyrazole >1H-Pyrazole, 4-bromo-3-methyl-5-(trifluoromethyl)-

4-Bromo-5(3)-methyl-3(5)-(trifluoromethyl)pyrazole4-bromo-3-(trifluoromethyl)-5-(methyl)pyrazole4-Bromo-5-methyl-3-trifluoromethyl-1H-pyrazoleSCHEMBL316424SCHEMBL3402634SCHEMBL16910991SCHEMBL16911445DTXSID50371358

データベース識別子

CAS: 60061-68-9
PubChem CID: 2736430
DTXSID: DTXSID50371358
EC Number: 641-342-6

物性

構造計算による物性

XLogP: 2.2
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: 11
形式電荷: 0
複雑度: 149

物理化学的性質

融点: 105 to · 105.0 to 109.0 °C
沸点: 242 · 242.0±35.0 °C(Predicted)
比重(密度): 1.803 · 1.803±0.06 g/cm3(Predicted)
貯蔵温度: Inert atmosphere,Room Temperature
外見: powder to crystal
酸解離定数(Pka): 9.83 · 9.83±0.50(Predicted)
色: White to Light yellow

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (25%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 8 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.