CAS 55513-16-1 1-(3-(Trifluoromethyl)benzyl)piperazine (HCID 2060855)

基本情報

CAS: 55513-16-1
標準SMILES: FC(F)(F)c1cccc(CN2CCNCC2)c1
InChIKey: IUMQPHHEFKTLOZ-UHFFFAOYSA-N
分子式: C12H15F3N2
平均分子量: 244.26 g/mol
単同位体質量: 244.11873297

名称と識別子

優先名称: 1-(3-(Trifluoromethyl)benzyl)piperazine
IUPAC: 1-[[3-(trifluoromethyl)phenyl]methyl]piperazine
英語名: 1-(3-(TRIFLUOROMETHYL)BENZYL)PIPERAZINE&
分子式: C12H15F3N2
分子量: 244.26

名称と別名

55513-16-11-[3-(Trifluoromethyl)benzyl]piperazine1-(3-(Trifluoromethyl)benzyl)piperazineDTXSID60366194RefChem:224154DTXCID30317234624-981-51-[[3-(trifluoromethyl)phenyl]methyl]piperazine1-{[3-(trifluoromethyl)phenyl]methyl}piperazineMFCD049672841-(3-trifluoromethylbenzyl)piperazineMFCD31560267

名称をさらに表示

1-(3-Trifluoromethylbenzyl)piperazine dihydrochloride1-[[3-(TrifluoroMethyl)phenyl]Methyl]-piperazine 2HCl

Piperazine, 1-[[3-(trifluoromethyl)phenyl]methyl]-SCHEMBL1761029SCHEMBL2093612SCHEMBL280012843(trifluoromethyl)benzylpiperazineHMS1729L18AKOS0001182281-(3-Trifluoromethyl-benzyl) piperazine

データベース識別子

CAS: 55513-16-1
PubChem CID: 2060855
DTXSID: DTXSID60366194
EC Number: 624-981-5

物性

構造計算による物性

XLogP: 2
極性表面積: 15.3 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: 2
重原子数: 17
形式電荷: 0
複雑度: 236

物理化学的性質

沸点: 89 · 89-91 °C0.05 mm Hg
比重(密度): 1.179 g/mL · 1.179 g/mL at 25 °C
屈折率: 20 · n20/D 1.490
闪点: 230 °F · >230 °F
酸解離定数(Pka): 9.11 · 9.11±0.10(Predicted)

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H301 (97.6%): Toxic if swallowed [Danger Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (97.6%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P316, 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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.