1-メチル-3-(トリフルオロメチル)-1H-ピラゾール-5-カルボン酸

1-Methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid

HCID 606540CAS 128694-63-3

部分構造検索類似構造を探す

基本情報

標準SMILES: Cn1nc(C(F)(F)F)cc1C(=O)O
InChIKey: AQUQLOWJSBFHBD-UHFFFAOYSA-N
分子式: C6H5F3N2O2
平均分子量: 194.11 g/mol
単同位体質量: 194.03031206

名称と識別子

優先名称: 1-Methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid
IUPAC: 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acid
現地名: 1-メチル-3-(トリフルオロメチル)-1H-ピラゾール-5-カルボン酸
英語名: 2-Methyl-5-trifluoromethyl-2H-pyrazole-3-carboxylic acid
分子式: C6H5F3N2O2
分子量: 194.11

名称と別名

128694-63-31-Methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxylic acidDTXSID20345708RefChem:231744DTXCID20296781673-161-32-Methyl-5-trifluoromethyl-2H-pyrazole-3-carboxylic acid2-methyl-5-(trifluoromethyl)pyrazole-3-carboxylic acid1h-pyrazole-5-carboxylic acid, 1-methyl-3-(trifluoromethyl)-MFCD020908531-Methyl-3-trifluoromethyl-1H-pyrazole-5-carboxylic acid2-METHYL-5-TRIFLUOROMETHYL-2H-PYRAZOLE-3-CARBOXYLICACID

名称をさらに表示

1-メチル-3-(トリフルオロメチル)-1H-ピラゾール-5-カルボン酸2-メチル-5-トリフルオロメチル-2H-ピラゾール-3-カルボン酸EU-0083300ZERO/005391SMR0004567212-methyl-5-(trifluoromethyl)-3-pyrazolecarboxylic acidPyrazole-5-carboxylic acid, 3-trifluorromethyl-1-methyl-1-Methyl-3-(trifluoromethy)-2H-pyrazole-5-caboxylic Acid

1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylic acidTimTec1_003188SCHEMBL17920MLS000850704CHEMBL1709018HMS1543A20HMS2806B13ALBB-008645

データベース識別子

CAS: 128694-63-3
PubChem CID: 606540
DTXSID: DTXSID20345708
ChEMBL: CHEMBL1709018
EC Number: 673-161-3
Nikkaji: J2.677.557D

物性

構造計算による物性

XLogP: 1
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: 1
重原子数: 13
形式電荷: 0
複雑度: 218

実験および物理化学的性質

Solubility20.1 [ug/mL] (The mean of the results at pH 7.4)

物理化学的性質

融点: 131 · 131-133℃
沸点: 288.8 · 288.8±40.0 °C(Predicted)
比重(密度): 1.56 · 1.56±0.1 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
外見: crystalline powder
酸解離定数(Pka): 2.55 · 2.55±0.25(Predicted)
色: White
InChI: InChI=1S/C6H5F3N2O2/c1-11-3(5(12)13)2-4(10-11)6(7,8)9/h2H,1H3,(H,12,13)
InChIKey: AQUQLOWJSBFHBD-UHFFFAOYSA-N
SMILES: N1(C)C(C(O)=O)=CC(C(F)(F)F)=N1

化学的性質

化学的特性White solid

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): 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 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.