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30459-17-7 molecular structure
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1-[4-(trifluoromethyl)phenyl]piperazine

ChemBase ID: 67685
Molecular Formular: C11H13F3N2
Molecular Mass: 230.2295296
Monoisotopic Mass: 230.10308309
SMILES and InChIs

SMILES:
N1(CCNCC1)c1ccc(cc1)C(F)(F)F
Canonical SMILES:
FC(c1ccc(cc1)N1CCNCC1)(F)F
InChI:
InChI=1S/C11H13F3N2/c12-11(13,14)9-1-3-10(4-2-9)16-7-5-15-6-8-16/h1-4,15H,5-8H2
InChIKey:
IBQMAPSJLHRQPE-UHFFFAOYSA-N

Cite this record

CBID:67685 http://www.chembase.cn/molecule-67685.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[4-(trifluoromethyl)phenyl]piperazine
IUPAC Traditional name
1-[4-(trifluoromethyl)phenyl]piperazine
Synonyms
1-(4-Trifluoromethylphenyl)piperazine
''N''-(''para''-(Trifluoromethyl)phenyl)piperazine
1-(α,α,α-Trifluoro-p-tolyl)piperazine
1-(4-(Trifluoromethyl)phenyl)piperazine
1-[4-(trifluoromethyl)phenyl]piperazine
1-(4-Trifluoromethylphenyl)piperazine
N-(α,α,α-三氟对甲苯)哌嗪
1-(4-三氟甲基苯基)哌嗪
CAS Number
30459-17-7
EC Number
250-210-3
MDL Number
MFCD00040765
Beilstein Number
523408
PubChem SID
162033420
24887519
PubChem CID
121718
24887519
Chemspider ID
108602
Wikipedia Title
1-(4-(Trifluoromethyl)phenyl)piperazine

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.5820262  LogD (pH = 7.4) 0.9353092 
Log P 2.42321  Molar Refractivity 57.2157 cm3
Polarizability 20.696947 Å3 Polar Surface Area 15.27 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Melting Point
85 - 86°C expand Show data source
88-92 °C expand Show data source
Hydrophobicity(logP)
2.263 expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
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
26-36 expand Show data source
TSCA Listed
false 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
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Bioavailability
Unknown expand Show data source
Legal Status
S (US) expand Show data source
Purity
≥98.0% (GC) expand Show data source
95% expand Show data source
95+% expand Show data source
Empirical Formula (Hill Notation)
C11H13F3N2 expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 80077 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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