1-(3-Phenylpropyl)piperazine

HCID 796534

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Basic information

CAS: 55455-92-0
Standard SMILES: c1ccc(CCCN2CCNCC2)cc1
InChIKey: LOJCUYCKDGYLJH-UHFFFAOYSA-N
Molecular formula: C13H20N2
Average molar mass: 204.31 g/mol
Monoisotopic mass: 204.16264864

Names & identifiers

Preferred name: 1-(3-Phenylpropyl)piperazine
IUPAC: 1-(3-phenylpropyl)piperazine
English name: 1-(3-PHENYLPROPYL)PIPERAZINE
Molecular formula: C13H20N2
Molecular weight: 204.31

Names & synonyms

1-(3-phenylpropyl)piperazine55455-92-0DTXSID60970795RefChem:424113DTXCID001398321639-327-41-(3-Phenyl-propyl)-piperazine435345-43-01-(3-phenylpropyl)-piperazineMFCD01075188(3-phenylpropyl)piperazinePiperazine,1-(3-phenylpropyl)-, hydrochloride (1:1)

Show more names

TIMTEC-BB SBB003508RARECHEM AH CK 0164PhenylpropylpiperazinePiperazine, 1-(3-phenylpropyl)-1-(3-Phenylpropyl)piperazine 98%1-(3-PHENYLPROPYL)PIPERAZINE ISO 9001：2015 REACH

CHEMBL1437501-(3-Phenypropyl)piperazineBAS 04443811(3-phenylpropyl) piperazine1-(3phenylpropyl)piperazineTimTec1_007001Oprea1_121298Oprea1_779881

Database identifiers

CAS: 55455-92-0
PubChem CID: 796534
DTXSID: DTXSID60970795
ChEMBL: CHEMBL143750
EC Number: 639-327-4

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 15.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 4
Heavy atoms: 15
Formal charge: 0
Complexity: 158

Physicochemical properties

Boiling point: 134 °C · 134 °C
Density: 0.98 · 0.980±0.06 g/cm3(Predicted)
pka: 9.24 · 9.24±0.10(Predicted)
form: solid
InChI: 1S/C13H20N2/c1-2-5-13(6-3-1)7-4-10-15-11-8-14-9-12-15/h1-3,5-6,14H,4,7-12H2
InChIKey: LOJCUYCKDGYLJH-UHFFFAOYSA-N
SMILES: C(CN1CCNCC1)Cc2ccccc2
UNSPSC Code: 12352200 · 12352200
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Hazard Codes: Xi,T
Risk Statements: 36 · 36/37/38-25
Safety Statements: 26 · 26-36/37/39-45
WGK Germany: 3 · WGK 3
Hazard Note: Irritant
Storage Class: 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (33.3%)

Safety data

wgk: WGK 3
risk_code: 36/37/38-25
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,T
hazard_note: Irritant
safety_code: 26-36/37/39-45
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard statements: H315-H319-H335
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362