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HCID 596113作成日：2026年10月25日

3-Fluoro-4-piperazin-1-yl-benzonitrile

3-Fluoro-4-(piperazin-1-yl)benzonitrile · 3-Fluoro-4-piperazinobenzonitrile · 3-Fluoro-4-piperazinylbenzonitrile · 1-(4-Cyano-2-fluorophenyl)piperazine · 3-Fluoro-4-(1-piperazinyl)benzonitrile · Benzonitrile, 3-fluoro-4-(1-piperazinyl)- · 3-Fluoro-4-piperazinylbenzenecarbonitrile

https://huagongshe.com/ja/chemical/596113

3-Fluoro-4-piperazin-1-yl-benzonitrile の分子構造式

識別子と物理属性

CAS No.182181-38-0
分子式C11H12FN3
平均分子量205.23 g/mol
単同位体質量205.1015256 g/mol
SMILESN#Cc1ccc(N2CCNCC2)c(F)c1
InChIKeyVMOBEAUQUPPPON-UHFFFAOYSA-N
PubChem CID596113
ChEMBLCHEMBL1482033
EC No.695-573-2
DTXSIDDTXSID30344348

化学・物理的性質

XLogP1.2
極性表面積39.1
水素結合供与体数1
水素結合受容体数4
回転可能結合数1
重原子数15
形式電荷0
複雑度254
沸点372.2±42.0 °C(Predicted)
密度1.23±0.1 g/cm3(Predicted)
貯蔵条件Keep in dark place,Inert atmosphere,Room temperature
pKa（酸解離定数）8+-.0.10(Predicted)
InChIInChI=1S/C11H12FN3/c12-10-7-9(8-13)1-2-11(10)15-5-3-14-4-6-15/h1-2,7,14H,3-6H2
InChIKeyVMOBEAUQUPPPON-UHFFFAOYSA-N
SMILESC(#N)C1=CC=C(N2CCNCC2)C(F)=C1

安全性と法規制

GHS 分類WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard Classes and CategoriesAcute Tox. 4 (100%)
税関コード2933599590