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23145-91-7 molecular structure
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1-[(3-chlorophenyl)methyl]piperazine

ChemBase ID: 25239
Molecular Formular: C11H15ClN2
Molecular Mass: 210.7032
Monoisotopic Mass: 210.09237617
SMILES and InChIs

SMILES:
N1(Cc2cc(Cl)ccc2)CCNCC1
Canonical SMILES:
Clc1cccc(c1)CN1CCNCC1
InChI:
InChI=1S/C11H15ClN2/c12-11-3-1-2-10(8-11)9-14-6-4-13-5-7-14/h1-3,8,13H,4-7,9H2
InChIKey:
JTEQMTYOCBFLNH-UHFFFAOYSA-N

Cite this record

CBID:25239 http://www.chembase.cn/molecule-25239.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(3-chlorophenyl)methyl]piperazine
IUPAC Traditional name
1-[(3-chlorophenyl)methyl]piperazine
Synonyms
1-(3-Chlorobenzyl)piperazine
1-(3-Chlorobenzyl)piperazine
1-(3-氯苄基)哌嗪
CAS Number
23145-91-7
MDL Number
MFCD02048053
PubChem SID
24883903
160988546
24883741
PubChem CID
764727

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.1476961  LogD (pH = 7.4) 0.16990475 
Log P 1.9827589  Molar Refractivity 60.1609 cm3
Polarizability 23.719757 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
175 - 176°C expand Show data source
Boiling Point
120-123 °C/1.5 mmHg expand Show data source
120-123 °C/1.5 mmHg(lit.) expand Show data source
Flash Point
>110 °C expand Show data source
>230 °F expand Show data source
Density
1.129 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.5582 expand Show data source
Hydrophobicity(logP)
2.588 expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
2735 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
2 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
22-34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
TSCA Listed
false 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
H302-H314 expand Show data source
GHS Precautionary statements
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 2735 8/PG 3 expand Show data source
Purity
95% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C11H15ClN2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 652814 external link
Packaging
1, 10 g in glass bottle
Sigma Aldrich - 650269 external link
Packaging
1, 10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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