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155137-18-1 molecular structure
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1-benzyl-4,4-difluoropiperidine

ChemBase ID: 11746
Molecular Formular: C12H15F2N
Molecular Mass: 211.2510064
Monoisotopic Mass: 211.11725593
SMILES and InChIs

SMILES:
N1(CCC(CC1)(F)F)Cc1ccccc1
Canonical SMILES:
FC1(F)CCN(CC1)Cc1ccccc1
InChI:
InChI=1S/C12H15F2N/c13-12(14)6-8-15(9-7-12)10-11-4-2-1-3-5-11/h1-5H,6-10H2
InChIKey:
ZOHRARQBWMKEMZ-UHFFFAOYSA-N

Cite this record

CBID:11746 http://www.chembase.cn/molecule-11746.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-benzyl-4,4-difluoropiperidine
IUPAC Traditional name
1-benzyl-4,4-difluoropiperidine
Synonyms
1-Benzyl-4,4-difluoropiperidine
1-Benzyl-4,4-difluoropiperidine
1-苄基-4,4-二氟哌啶
CAS Number
155137-18-1
MDL Number
MFCD03840201
PubChem SID
160975053
PubChem CID
2782811

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2782811 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.28938568  LogD (pH = 7.4) 2.062316 
Log P 2.9843667  Molar Refractivity 56.2033 cm3
Polarizability 21.562445 Å3 Polar Surface Area 3.24 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
74-79°C/0.1mm expand Show data source
Refractive Index
1.4975 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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