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38869-46-4 molecular structure
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1-(4-chlorophenyl)piperazine dihydrochloride

ChemBase ID: 68761
Molecular Formular: C10H15Cl3N2
Molecular Mass: 269.5985
Monoisotopic Mass: 268.03008153
SMILES and InChIs

SMILES:
N1(CCNCC1)c1ccc(cc1)Cl.Cl.Cl
Canonical SMILES:
Clc1ccc(cc1)N1CCNCC1.Cl.Cl
InChI:
InChI=1S/C10H13ClN2.2ClH/c11-9-1-3-10(4-2-9)13-7-5-12-6-8-13;;/h1-4,12H,5-8H2;2*1H
InChIKey:
ORKOLISAYPZGHP-UHFFFAOYSA-N

Cite this record

CBID:68761 http://www.chembase.cn/molecule-68761.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-chlorophenyl)piperazine dihydrochloride
IUPAC Traditional name
para-chlorophenylpiperazine dihydrochloride
Synonyms
1-(4-Chlorophenyl)piperazine dihydrochloride
1-(4-Chlorophenyl)piperazine dihydrochloride
1-(4-Chlorophenyl)piperazine dihydrochloride
1-(p-CHLOROPHENYL) PIPERAZINE DIHYDROCHLORIDE
1-(4-氯苯基)哌嗪 二盐酸盐
CAS Number
38869-46-4
38212-33-8
EC Number
254-165-0
MDL Number
MFCD00012766
PubChem SID
162034491
24892898
PubChem CID
12212341

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.8536226  LogD (pH = 7.4) 0.6664841 
Log P 2.149406  Molar Refractivity 56.0468 cm3
Polarizability 21.479546 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
275-278 °C (dec.)(lit.) expand Show data source
275-278°C dec. expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
X expand Show data source
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
26-37/39 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
~98-99% expand Show data source
95% expand Show data source
95+% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C10H13ClN2 · 2HCl expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02150650 external link
Dihydrochloride
Purity: ~98-99%
Sigma Aldrich - C68008 external link
Packaging
25 g in poly bottle
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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