CAS 186203-08-7 1-Benzyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (HCID 19691367)

基本情報

CAS: 186203-08-7
標準SMILES: O=C(O)C1(C(F)(F)F)CCN(Cc2ccccc2)C1
InChIKey: BLIQUJLAJXRXSG-UHFFFAOYSA-N
分子式: C13H14F3NO2
平均分子量: 273.25 g/mol
単同位体質量: 273.09766335

名称と識別子

優先名称: 1-Benzyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
IUPAC: 1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
英語名: 1-Benzyl-3-trifluoromethyl-pyrrolidine-3-carboxylic acid
分子式: C13H14F3NO2
分子量: 273.25

名称と別名

186203-08-71-benzyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acidDTXSID10599238RefChem:429851DTXCID30549997888-947-31-BENZYL-3-TRIFLUOROMETHYL-PYRROLIDINE-3-CARBOXYLIC ACIDMFCD11848045SCHEMBL8573303YQF3808AKOS011164253AS-70173

名称をさらに表示

3-Pyrrolidinecarboxylicacid, 1-(phenylmethyl)-3-(trifluoromethyl)-1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid(WX191526)1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid - [B84067]

SY181937DB-421453CS-0216759EN300-58944W15283F6405661-benzyl-3-(trifluoromethyl)pyrrolidine-3-carboxylicacid1-benzyl-3-trifluoromethylpyrrolidine-3-carboxylic acid

データベース識別子

CAS: 186203-08-7
PubChem CID: 19691367
DTXSID: DTXSID10599238
EC Number: 888-947-3

物性

構造計算による物性

XLogP: 0.1
極性表面積: 40.5 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: 3
重原子数: 19
形式電荷: 0
複雑度: 339

物理化学的性質

沸点: 334.7 · 334.7±42.0 °C(Predicted)
比重(密度): 1.353 · 1.353±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C, protect from light
酸解離定数(Pka): 0.97 · 0.97±0.20(Predicted)

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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.