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5321-49-3 molecular structure
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1-(2-phenylethyl)piperazine

ChemBase ID: 34137
Molecular Formular: C12H18N2
Molecular Mass: 190.28472
Monoisotopic Mass: 190.14699859
SMILES and InChIs

SMILES:
N1CCN(CC1)CCc1ccccc1
Canonical SMILES:
N1CCN(CC1)CCc1ccccc1
InChI:
InChI=1S/C12H18N2/c1-2-4-12(5-3-1)6-9-14-10-7-13-8-11-14/h1-5,13H,6-11H2
InChIKey:
LKUAPSRIYZLAAO-UHFFFAOYSA-N

Cite this record

CBID:34137 http://www.chembase.cn/molecule-34137.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-phenylethyl)piperazine
IUPAC Traditional name
1-(2-phenylethyl)piperazine
Synonyms
1-(2-Phenylethyl)piperazine
[2-(Piperazin-1-yl)ethyl]benzene
1-(2-Phenylethyl)piperazine 98%
N-(2-Phenylethyl)piperazine
1-Phenethylpiperazine
1-(2-Phenylethyl)piperazine
1-苯乙基哌嗪
1-苯乙基哌嗪
1-(2-苯基乙基)哌嗪
CAS Number
5321-49-3
EC Number
226-186-5
MDL Number
MFCD00040740
Beilstein Number
145893
PubChem SID
160997444
24874740
PubChem CID
79214

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.6653519  LogD (pH = 7.4) -0.3086033 
Log P 1.6673754  Molar Refractivity 60.1111 cm3
Polarizability 23.675224 Å3 Polar Surface Area 15.27 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
276 °C(lit.) expand Show data source
276°C expand Show data source
94-96°C/0.1mm expand Show data source
Flash Point
>110°C(230°F) expand Show data source
Density
>1.006 g/mL at 20 °C(lit.) expand Show data source
1.01 expand Show data source
Refractive Index
1.5430 expand Show data source
n20/D 1.5430(lit.) expand Show data source
Hydrophobicity(logP)
1.689 expand Show data source
Storage Warning
Air Sensitive expand Show data source
Corrosive/Toxic/Store under Argon expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
2922 expand Show data source
UN2735 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
22-34 expand Show data source
34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H314 expand Show data source
H314-H318 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 2922 8/PG 3 expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C12H18N2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 571458 external link
Packaging
1 g in glass bottle
Warning
Air-sensitive - absorbs CO2

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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