1-(3-Cyanophenyl)piperazine

HCID 11480902

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 178928-58-0
Standard SMILES: N#Cc1cccc(N2CCNCC2)c1
InChIKey: LJUHEEFEADORHV-UHFFFAOYSA-N
Molecular formula: C11H13N3
Average molar mass: 187.24 g/mol
Monoisotopic mass: 187.11094742

Names & identifiers

Preferred name: 1-(3-Cyanophenyl)piperazine
IUPAC: 3-piperazin-1-ylbenzonitrile
English name: Benzonitrile, 3-(1-piperazinyl)- (9CI)
Molecular formula: C11H13N3
Molecular weight: 187.24

Names & synonyms

1-(3-Cyanophenyl)piperazine178928-58-0DTXSID80467213RefChem:224363DTXCID704180323-(piperazin-1-yl)benzonitrile3-piperazin-1-ylbenzonitrile3-(1-piperazinyl)benzonitrileBenzonitrile, 3-(1-piperazinyl)-MFCD06796181CHEMBL40994913-piperazinobenzonitrile

Show more names

1-(3-Cyanophenyl)piperazine ,97%Benzonitrile, 3-(1-piperazinyl)- (9CI)

3-cyano phenylpiperazine3-cyanophenyl piperazine1-(3cyanophenyl)-piperazineSCHEMBL2497323-piperazin-1-yl-benzonitrileSCHEMBL30855584LJUHEEFEADORHV-UHFFFAOYSA-NAB4046

Database identifiers

CAS: 178928-58-0
PubChem CID: 11480902
DTXSID: DTXSID80467213
ChEMBL: CHEMBL4099491
EC Number: 674-701-0
Nikkaji: J1.197.733B

Properties

Computed structural properties

XLogP: 0.8
Topological polar surface area: 39.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 14
Formal charge: 0
Complexity: 224

Physicochemical properties

Boiling point: 364.7 · 364.7±27.0 °C(Predicted)
Density: 1.16 · 1.16±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C, protect from light
pka: 8.78 · 8.78±0.10(Predicted)
Appearance: Colorless to light yellow Viscous liquid
Symbol(GHS): 6 · GHS06,GHS08
Signal word: Danger
Hazard statements: 301 · H301-H315-H319-H341
Precautionary statements: 501 · P501-P270-P202-P201-P264-P280-P302+P352-P308+P313-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P310+P330-P405
RIDADR: 2735 · UN2735
HazardClass: 8 · 8
HS Code: 2933599590 · 2933599590
Limited Quantities: 5 L · 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

ridadr: UN2735
hs_code: 2933599590
Signal word: Danger
Symbol(GHS): GHS06,GHS08
hazard_class: 8
Hazard statements: H301-H315-H319-H341
Limited Quantities: 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Precautionary statements: P501-P270-P202-P201-P264-P280-P302+P352-P308+P313-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P310+P330-P405