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303-26-4 molecular structure
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1-[(4-chlorophenyl)(phenyl)methyl]piperazine

ChemBase ID: 89082
Molecular Formular: C17H19ClN2
Molecular Mass: 286.79916
Monoisotopic Mass: 286.1236763
SMILES and InChIs

SMILES:
N1(CCNCC1)C(c1ccccc1)c1ccc(cc1)Cl
Canonical SMILES:
Clc1ccc(cc1)C(c1ccccc1)N1CCNCC1
InChI:
InChI=1S/C17H19ClN2/c18-16-8-6-15(7-9-16)17(14-4-2-1-3-5-14)20-12-10-19-11-13-20/h1-9,17,19H,10-13H2
InChIKey:
UZKBSZSTDQSMDR-UHFFFAOYSA-N

Cite this record

CBID:89082 http://www.chembase.cn/molecule-89082.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(4-chlorophenyl)(phenyl)methyl]piperazine
IUPAC Traditional name
1-[(4-chlorophenyl)(phenyl)methyl]piperazine
Synonyms
1-(4-Chlorobenzhydryl)piperazine
1-[(4-chlorophenyl)(phenyl)methyl]piperazine
(RS)-1-[(4-Chlorophenyl)phenylmethyl]piperazine
1-(4-Chlorobenzhydryl)piperazine
1-((4-chlorophenyl)(phenyl)methyl)piperazine
1-(4-氯二苯甲基)哌嗪
CAS Number
303-26-4
EC Number
206-137-4
MDL Number
MFCD00005965
PubChem SID
24892489
162075968
PubChem CID
9340

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.6354506  LogD (pH = 7.4) 1.9547936 
Log P 3.766999  Molar Refractivity 84.4437 cm3
Polarizability 33.33446 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
65-70 °C(lit.) expand Show data source
65-70°C expand Show data source
71 - 73°C expand Show data source
Boiling Point
178-180 °C/0.5 mmHg(lit.) expand Show data source
178-180°C/0.5mm expand Show data source
Flash Point
113 °C expand Show data source
113°C(235°F) expand Show data source
235.4 °F expand Show data source
Hydrophobicity(logP)
3.936 expand Show data source
Storage Warning
Irritant expand Show data source
RTECS
TL1772000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
26-37/39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
90% expand Show data source
95% expand Show data source
tech. 90% expand Show data source
Grade
technical grade expand Show data source
Empirical Formula (Hill Notation)
C17H19ClN2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - C24507 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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