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64090-19-3 molecular structure
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4-(4-fluorophenyl)piperazine-1,4-diium dichloride

ChemBase ID: 302480
Molecular Formular: C10H14Cl2FN2
Molecular Mass: 252.1359632
Monoisotopic Mass: 251.05180704
SMILES and InChIs

SMILES:
c1cc(ccc1[N+]1CC[NH2+]CC1)F.[Cl-].[Cl-]
Canonical SMILES:
Fc1ccc(cc1)[N+]1CC[NH2+]CC1.[Cl-].[Cl-]
InChI:
InChI=1S/C10H13FN2.2ClH/c11-9-1-3-10(4-2-9)13-7-5-12-6-8-13;;/h1-4,12H,5-8H2;2*1H
InChIKey:
DZQVAQAZQDURKX-UHFFFAOYSA-N

Cite this record

CBID:302480 http://www.chembase.cn/molecule-302480.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4-fluorophenyl)piperazine-1,4-diium dichloride
IUPAC Traditional name
4-(4-fluorophenyl)piperazine-1,4-diium dichloride
Synonyms
1-(4-Fluorophenyl)piperazine dihydrochloride
1-(4-氟苯基)哌嗪 二盐酸盐
CAS Number
64090-19-3
EC Number
000-000-0
MDL Number
MFCD00012765
Beilstein Number
4826840

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.3196967  LogD (pH = 7.4) 0.19442567 
Log P 1.6880633  Molar Refractivity 73.1693 cm3
Polarizability 19.516493 Å3 Polar Surface Area 21.05 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
ca 234°C dec. expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
UN2811 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
25-36/37/38 expand Show data source
Safety Statements
26-36/37-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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