(4-Chloro-5-methyl-3-trifluoromethyl-pyrazol-1-yl)-acetic acid

HCID 1876853CAS 378758-70-4

基本情報

標準SMILES: Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)O
InChIKey: IZBZQUREHISXFJ-UHFFFAOYSA-N
分子式: C7H6ClF3N2O2
平均分子量: 242.58 g/mol
単同位体質量: 242.00698977

名称と識別子

優先名称: (4-Chloro-5-methyl-3-trifluoromethyl-pyrazol-1-yl)-acetic acid
IUPAC: 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid
英語名: (4-Chloro-5-methyl-3-trifluoromethyl-pyrazol-1-yl)-acetic acid
分子式: C7H6ClF3N2O2
分子量: 242.58

名称と別名

378758-70-4(4-Chloro-5-methyl-3-trifluoromethyl-pyrazol-1-yl)-acetic acid2-(4-Chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)acetic acid2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetic acidMFCD011149092-[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetic acid1H-Pyrazole-1-acetic acid, 4-chloro-5-methyl-3-(trifluoromethyl)-BAS 01058351SCHEMBL1119950DTXSID70365436ALBB-016319

名称をさらに表示

AKOS B007227ART-CHEM-BB B007227TIMTEC-BB SBB0070322-[4-chloro-5-methyl-3-(trifluoromethyl)-1-pyrazolyl]acetic acid

SBB007032STK349036AKOS000308250LS-05067DB-010695CS-0217742EN300-83586G19831

データベース識別子

CAS: 378758-70-4
PubChem CID: 1876853
DTXSID: DTXSID70365436
EC Number: 675-273-8

物性

構造計算による物性

XLogP: 1.9
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: 15
形式電荷: 0
複雑度: 261

物理化学的性質

沸点: 335.3 · 335.3±42.0 °C(Predicted)
比重(密度): 1.62 · 1.62±0.1 g/cm3(Predicted)
酸解離定数(Pka): 3.26 · 3.26±0.10(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, 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.