1-[2-(Trifluoromethyl)benzoyl]piperazine

HCID 16733784CAS 179534-78-2

基本情報

標準SMILES: O=C(c1ccccc1C(F)(F)F)N1CCNCC1
InChIKey: VDWDAGOWIJYIGH-UHFFFAOYSA-N
分子式: C12H13F3N2O
平均分子量: 258.24 g/mol
単同位体質量: 258.0979977

名称と識別子

優先名称: 1-[2-(Trifluoromethyl)benzoyl]piperazine
IUPAC: piperazin-1-yl-[2-(trifluoromethyl)phenyl]methanone
英語名: 1-[2-(Trifluoromethyl)benzoyl]piperazine
分子式: C12H13F3N2O
分子量: 258.24

名称と別名

1-[2-(trifluoromethyl)benzoyl]piperazine1-(2-(trifluoromethyl)benzoyl)piperazineRefChem:421379997-370-7179534-78-2Piperazin-1-yl(2-(trifluoromethyl)phenyl)methanonepiperazin-1-yl-[2-(trifluoromethyl)phenyl]methanoneMFCD08442668Methanone, 1-piperazinyl[2-(trifluoromethyl)phenyl]-starbld0000582SCHEMBL25305SCHEMBL3120748

名称をさらに表示

1-([2-(TRIFLUOROMETHYL)PHENYL]CARBONYL)PIPERAZINEpiperazine-1-yl-(2-trifluoroMethylphenyl)Methanone

SCHEMBL29943572DTXSID50587457GS3263AKOS000125650DB-013775EN300-36079piperazin-1-yl-(2-trifluoromethyl-phenyl)methanonepiperazin-1-yl-(2-trifluoromethylphenyl)-methanone

データベース識別子

CAS: 179534-78-2
PubChem CID: 16733784
DTXSID: DTXSID50587457
EC Number: 997-370-7

物性

構造計算による物性

XLogP: 0.6
極性表面積: 32.3 Å²
水素結合供与体数: 1
水素結合受容体数: 5
回転可能結合数: 1
重原子数: 18
形式電荷: 0
複雑度: 300

物理化学的性質

沸点: 361.1 · 361.1±42.0 °C(Predicted)
比重(密度): 1.265 · 1.265±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
酸解離定数(Pka): 8.31 · 8.31±0.10(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+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.