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23173-57-1 molecular structure
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1-[(4-methylphenyl)methyl]piperazine

ChemBase ID: 25233
Molecular Formular: C12H18N2
Molecular Mass: 190.28472
Monoisotopic Mass: 190.14699859
SMILES and InChIs

SMILES:
N1(Cc2ccc(cc2)C)CCNCC1
Canonical SMILES:
Cc1ccc(cc1)CN1CCNCC1
InChI:
InChI=1S/C12H18N2/c1-11-2-4-12(5-3-11)10-14-8-6-13-7-9-14/h2-5,13H,6-10H2,1H3
InChIKey:
RNAXUUAJNMDESG-UHFFFAOYSA-N

Cite this record

CBID:25233 http://www.chembase.cn/molecule-25233.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(4-methylphenyl)methyl]piperazine
IUPAC Traditional name
1-[(4-methylphenyl)methyl]piperazine
Synonyms
1-(4-Methylbenzyl)piperazine
1-(4-Methyl-benzyl)-piperazine
1-(4-Methylbenzyl)piperazine
1-(4-甲基苄基)哌嗪
CAS Number
23173-57-1
MDL Number
MFCD01075235
PubChem SID
160988540
24883438
PubChem CID
764723

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.3725039  LogD (pH = 7.4) -0.020557147 
Log P 1.8921356  Molar Refractivity 60.3973 cm3
Polarizability 23.671999 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)
Melting Point
37-41 °C(lit.) expand Show data source
37-41°C expand Show data source
Flash Point
204.8 °F expand Show data source
96 °C expand Show data source
96°C(205°F) expand Show data source
Partition Coefficient
1.51 expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) 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
Risk Statements
37/38-41 expand Show data source
Safety Statements
26-37/39-60 expand Show data source
26-39 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H315-H318-H335 expand Show data source
H318-H315-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C12H18N2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 646172 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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