CAS 128455-63-0 5-Chloro-1-Methyl-3-(Trifluoromethyl)-1H-Pyrazole-4-Carboxylic Acid (HCID 2773806)

基本情報

CAS: 128455-63-0
標準SMILES: Cn1nc(C(F)(F)F)c(C(=O)O)c1Cl
InChIKey: IKGVBNQPAJOSFP-UHFFFAOYSA-N
分子式: C6H4ClF3N2O2
平均分子量: 228.55 g/mol
単同位体質量: 227.99133971

名称と識別子

優先名称: 5-Chloro-1-Methyl-3-(Trifluoromethyl)-1H-Pyrazole-4-Carboxylic Acid
IUPAC: 5-chloro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid
現地名: 5-クロロ-1-メチル-3-(トリフルオロメチル)-1H-ピラゾール-4-カルボン酸
英語名: 5-Chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
分子式: C6H4ClF3N2O2
分子量: 228.56

名称と別名

128455-63-05-Chloro-1-Methyl-3-(Trifluoromethyl)-1H-Pyrazole-4-Carboxylic AcidDTXSID303787245-chloro-1-methyl-3-trifluoromethyl-1h-pyrazole-4-carboxylic acidRefChem:534301DTXCID30329751671-543-45-chloro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic AcidMFCD00215443C6H4ClF3N2O21H-Pyrazole-4-carboxylic acid, 5-chloro-1-methyl-3-(trifluoromethyl)-SCHEMBL841261

名称をさらに表示

5-クロロ-1-メチル-3-(トリフルオロメチル)-1H-ピラゾール-4-カルボン酸BUTTPARK 99\18-36RARECHEM AL BO 17645-Chloro-1-methyl-3-(trifluoromethyl)4-Carboxy-5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole5-chloro-1-methyl-3-trifluoromethylpyrazole-4-carboxylic acid5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxyl...5-Chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylicacid97%

SBB053198AKOS0050700112F-374SAC-27624CS-0084727EN300-1929489F0100335-chloro-1-methyl-3-trifluoromethylpyrazol-4-carboxylic acid

物性

構造計算による物性

XLogP: 1.6
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: 14
形式電荷: 0
複雑度: 248

物理化学的性質

融点: 201 °C · 201 °C
沸点: 284.4 · 284.4±40.0 °C(Predicted)
比重(密度): 1.71 · 1.71±0.1 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
酸解離定数(Pka): 1.77 · 1.77±0.50(Predicted)
CAS データベース: 128455 · 128455-63-0(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302+H312+H332 (97.5%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.