1-(2-氯-6-氟苄基)哌嗪

1-((2-Chloro-6-fluorophenyl)methyl)piperazine

HCID 735737CAS 215655-20-2

子结构检索查找相似结构

基本信息

标准SMILES: Fc1cccc(Cl)c1CN1CCNCC1
InChIKey: PBJVZHBDDDMHIT-UHFFFAOYSA-N
分子式: C11H14ClFN2
平均分子量: 228.69 g/mol
单同位素质量: 228.08295435

名称与标识

首选名称: 1-((2-Chloro-6-fluorophenyl)methyl)piperazine
IUPAC: 1-[(2-chloro-6-fluorophenyl)methyl]piperazine
中文名: 1-(2-氯-6-氟苄基)哌嗪
英文名: 1-(2-Chloro-6-fluorobenzyl)piperazine
分子式: C11H14ClFN2
分子量: 228.69

名称与别名

1-[(2-chloro-6-fluorophenyl)methyl]piperazine1-((2-Chloro-6-fluorophenyl)methyl)piperazineRefChem:418296624-892-11-(2-Chloro-6-fluorobenzyl)piperazine215655-20-2Piperazine,1-[(2-chloro-6-fluorophenyl)methyl]-MFCD008166051-(2-chloro-6-fluoro-benzyl)piperazine1-(2-Chloro-6-fluoro-benzyl)-piperazineCHEMBL20112721-[(2-chloro-6-fluoro-phenyl)methyl]piperazine

展开更多名称

1-(2-氯-6-氟苯基)哌嗪1-(2-氟-5-氯苯基)哌嗪1-(2-氯-6-氟苄基)哌嗪1-[(2-氯-6-氟苯基)甲基]哌嗪AKOS B020144BUTTPARK 33\08-78ART-CHEM-BB B0201441-(2-Chloro-6-fluoro-benzyl)-piper1-(2-Chloro-6-fluorobenzyl)piperazine97%1-(2-Chloro-6-fluorobenzyl)piperazine 97%1-(2-CHLORO-6-FLUORO-BENZYL)-PIPERAZINE >98%1-[(2-bromo-6-fluorophenyl)methyl]piperazine

[(2-chloro-6-fluorophenyl)methyl]piperazineSDCCGMLS-0065833.P001SCHEMBL209940SCHEMBL9180641-(2-CHLORO-6-FLUOROBENZYL) PIPERAZINE HCLSCHEMBL27606930DTXSID80352817PBJVZHBDDDMHIT-UHFFFAOYSA-N

数据库标识

CAS: 215655-20-2
PubChem CID: 735737
DTXSID: DTXSID80352817
ChEMBL: CHEMBL2011272
EC Number: 624-892-1
Nikkaji: J2.315.341F

性质

结构计算性质

XLogP: 1.8
极性表面积: 15.3 Å²
氢键供体: 1
氢键受体: 3
可旋转键: 2
重原子: 15
形式电荷: 0
复杂度: 197

物理化学性质

沸点: 145 °C · 145 °C
密度: 1.202 g/mL · 1.202 g/mL at 25 °C (lit.)
折射率: 20 · n20/D 1.5470(lit.)
闪点: 230 °F · >230 °F
酸度系数(pKa): 9.01 · 9.01±0.10(Predicted)
InChI: 1S/C11H14ClFN2/c12-10-2-1-3-11(13)9(10)8-15-6-4-14-5-7-15/h1-3,14H,4-8H2
InChIKey: PBJVZHBDDDMHIT-UHFFFAOYSA-N
SMILES: Fc1cccc(Cl)c1CN2CCNCC2
CAS 数据库: 215655 · 215655-20-2(CAS DataBase Reference)

安全与法规

GHS分类

GHS Classification · 4 条

Warning

H315 (13.6%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.