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27469-60-9 molecular structure
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1-[bis(4-fluorophenyl)methyl]piperazine

ChemBase ID: 34715
Molecular Formular: C17H18F2N2
Molecular Mass: 288.3350264
Monoisotopic Mass: 288.14380503
SMILES and InChIs

SMILES:
N1(C(c2ccc(cc2)F)c2ccc(cc2)F)CCNCC1
Canonical SMILES:
Fc1ccc(cc1)C(c1ccc(cc1)F)N1CCNCC1
InChI:
InChI=1S/C17H18F2N2/c18-15-5-1-13(2-6-15)17(21-11-9-20-10-12-21)14-3-7-16(19)8-4-14/h1-8,17,20H,9-12H2
InChIKey:
TTXIFFYPVGWLSE-UHFFFAOYSA-N

Cite this record

CBID:34715 http://www.chembase.cn/molecule-34715.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[bis(4-fluorophenyl)methyl]piperazine
IUPAC Traditional name
1-[bis(4-fluorophenyl)methyl]piperazine
Synonyms
1-[Bis(4-fluorophenyl)methyl]piperazine
1-(4,4′-Difluorobenzhydryl)piperazine
1-Bis(4-fluorophenyl)methyl piperazine
1-(bis(4-fluorophenyl)methyl)piperazine
1-(4,4'-Difluorobenzhydryl)piperazine
1-[Bis(4-fluorophenyl)methyl]piperazine 97%
1-(4,4′-二氟二苯甲基)哌嗪
1-双(4-氟苯基)甲基哌嗪
CAS Number
27469-60-9
EC Number
248-476-0
MDL Number
MFCD00038660
Beilstein Number
620754
PubChem SID
24890077
24879266
160998022
PubChem CID
152932

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.32765964  LogD (pH = 7.4) 1.6431205 
Log P 3.4483583  Molar Refractivity 80.0717 cm3
Polarizability 30.747025 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
88-92 °C expand Show data source
88-92 °C(lit.) expand Show data source
88-94°C expand Show data source
90 - 92°C expand Show data source
Boiling Point
130°C expand Show data source
Hydrophobicity(logP)
3.509 expand Show data source
Storage Warning
IRRITANT expand Show data source
Toxic/Irritant expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
2811 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
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
25-36/37/38 expand Show data source
Safety Statements
26-45 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301 + P310-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Purity
≥97.0% (GC) expand Show data source
95% expand Show data source
97% expand Show data source
Grade
purum expand Show data source
Empirical Formula (Hill Notation)
C17H18F2N2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 552402 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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