2-(5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)acetic acid

HCID 596118CAS 345637-71-0

基本情報

標準SMILES: Cc1cc(C(F)(F)F)nn1CC(=O)O
InChIKey: RBHQAIFXLJIFFM-UHFFFAOYSA-N
分子式: C7H7F3N2O2
平均分子量: 208.14 g/mol
単同位体質量: 208.04596212

名称と識別子

優先名称: 2-(5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)acetic acid
IUPAC: 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid
英語名: (5-METHYL-3-TRIFLUOROMETHYL-PYRAZOL-1-YL)-ACETIC ACID
分子式: C7H7F3N2O2
分子量: 208.14

名称と別名

2-(5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)acetic acid2-[5-Methyl-3-(Trifluoromethyl)-1H-Pyrazol-1-Yl]Acetic Acid(5-methyl-3-trifluoromethylpyrazol-1-yl)acetic acidRefChem:458946673-159-2345637-71-0(5-Methyl-3-trifluoromethyl-pyrazol-1-yl)-acetic acid2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acidMFCD00297315[5-Methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetic acid2-(3-(Trifluoromethyl)-5-methyl-1H-pyrazol-1-yl)acetic acidHMS1513C18

名称をさらに表示

AKOS B000157AKOS PAO-0934ART-CHEM-BB B000157443-TrifluoroMethyl-5-Methyl-1-pyrazole Acetic acid5-Methyl-3-(trifluoroMethyl)-1H-pyrazol-1-acetic acidAcetic acid, 2-(3-trifluoromethyl-5-methyl-1-pyrazolyl)-

1H-Pyrazole-1-acetic acid, 5-methyl-3-(trifluoromethyl)-2-(5-Methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)aceticacidEN300-834772-[5-Methyl-3-(trifluoromethyl)-1-pyrazolyl]acetic Acid2-[5-methyl-3-(trifluoromethyl)pyrazolyl]acetic acid2-[3-(Trifluoromethyl)-5-methyl-1H-pyrazol-1-yl]acetic acid2-[5-Methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetic Acid; 2-[5-Methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic Acid; 5-Methyl-3-(trifluoromethyl)-1H-pyrazol-1-acetic Acid; IN-WR 791; [5-Methyl-3-[trifluoromethyl]-1H-pyrazol-1-yl]acetic Acid[5-Methyl-3-(triflu

データベース識別子

CAS: 345637-71-0
PubChem CID: 596118
DTXSID: DTXSID90344349
EC Number: 673-159-2
Nikkaji: J3.282.023I

物性

構造計算による物性

XLogP: 1.2
極性表面積: 55.1 Å²
水素結合供与体数: 1
水素結合受容体数: 6
回転可能結合数: 2
重原子数: 14
形式電荷: 0
複雑度: 231

物理化学的性質

沸点: 292.5 · 292.5±40.0℃ (760 Torr)
比重(密度): 1.48 · 1.48±0.1 g/cm3 (20 ºC 760 Torr)
闪点: 130.7 · 130.7±27.3℃
貯蔵温度: 2 · 2-8°C
溶解性: Methanol (Slightly)
外見: crystalline solid
色: White to off-white
InChI: InChI=1S/C7H7F3N2O2/c1-4-2-5(7(8,9)10)11-12(4)3-6(13)14/h2H,3H2,1H3,(H,13,14)
InChIKey: RBHQAIFXLJIFFM-UHFFFAOYSA-N
SMILES: N1(CC(O)=O)C(C)=CC(C(F)(F)F)=N1

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (50%): 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.