HuagongsheHuagongshe Chemistry Print Report · For research reference only
HCID 596113Generated: October 24, 2026
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/en/chemical/596113
Identifiers & Physical Properties
| CAS No. | 182181-38-0 |
|---|
| Molecular formula | C11H12FN3 |
|---|
| Average molar mass | 205.23 g/mol |
|---|
| Monoisotopic mass | 205.1015256 g/mol |
|---|
| SMILES | N#Cc1ccc(N2CCNCC2)c(F)c1 |
|---|
| InChIKey | VMOBEAUQUPPPON-UHFFFAOYSA-N |
|---|
| PubChem CID | 596113 |
|---|
| ChEMBL | CHEMBL1482033 |
|---|
| EC No. | 695-573-2 |
|---|
| DTXSID | DTXSID30344348 |
|---|
Chemical & Physical Properties
| XLogP | 1.2 |
|---|
| Topological polar surface area | 39.1 |
|---|
| Hydrogen bond donors | 1 |
|---|
| Hydrogen bond acceptors | 4 |
|---|
| Rotatable bonds | 1 |
|---|
| Heavy atoms | 15 |
|---|
| Formal charge | 0 |
|---|
| Complexity | 254 |
|---|
| Boiling point | 372.2±42.0 °C(Predicted) |
|---|
| Density | 1.23±0.1 g/cm3(Predicted) |
|---|
| Storage conditions | Keep in dark place,Inert atmosphere,Room temperature |
|---|
| pKa (acidity coefficient) | 8+-.0.10(Predicted) |
|---|
| Appearance | White to off-white Solid |
|---|
| InChI | InChI=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 |
|---|
| InChIKey | VMOBEAUQUPPPON-UHFFFAOYSA-N |
|---|
| SMILES | C(#N)C1=CC=C(N2CCNCC2)C(F)=C1 |
|---|
| GHS pictogram | GHS07 |
|---|
| Signal word | Warning |
|---|
| GHS hazard statements | H302-H315-H319-H332-H335 |
|---|
| GHS precautionary statements | P280-P305+P351+P338-P310 |
|---|
| Customs code | 2933599590 |
|---|
Safety & Regulations
| GHS classification | 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 Categories | Acute Tox. 4 (100%) |
|---|
| Customs code | 2933599590 |
|---|
| Signal word | Warning |
|---|
| GHS pictogram | GHS07 |
|---|
| GHS hazard statements | H302-H315-H319-H332-H335 |
|---|
| GHS precautionary statements | P280-P305+P351+P338-P310 |
|---|
