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883547-73-7 molecular structure
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[1-(trifluoromethyl)cyclopropyl]benzene

ChemBase ID: 18474
Molecular Formular: C10H9F3
Molecular Mass: 186.1736696
Monoisotopic Mass: 186.06563495
SMILES and InChIs

SMILES:
C1CC1(c1ccccc1)C(F)(F)F
Canonical SMILES:
FC(C1(CC1)c1ccccc1)(F)F
InChI:
InChI=1S/C10H9F3/c11-10(12,13)9(6-7-9)8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKey:
RBZAHILDWCBKFX-UHFFFAOYSA-N

Cite this record

CBID:18474 http://www.chembase.cn/molecule-18474.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[1-(trifluoromethyl)cyclopropyl]benzene
IUPAC Traditional name
[1-(trifluoromethyl)cyclopropyl]benzene
Synonyms
1-(Trifluoromethylcyclopropyl)benzene
1-(Trifluoromethylcyclopropyl)benzene
1-Phenyl-1-(trifluoromethyl)cyclopropane
[1-(Trifluoromethyl)cycloprop-1-yl]benzene
1-(三氟甲基环丙基)苯
CAS Number
883547-73-7
MDL Number
MFCD08059543
PubChem SID
160981781
PubChem CID
20405523

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 20405523 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.4190032  LogD (pH = 7.4) 3.4190032 
Log P 3.4190032  Molar Refractivity 43.8542 cm3
Polarizability 16.126364 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
106-107°C/25mm expand Show data source
Boiling Point
106-107°C/25mm expand Show data source
Refractive Index
1.4550 expand Show data source
Storage Warning
Flammable/Irritant expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
UN Number
UN1993 expand Show data source
MSDS Link
Download expand Show data source
Hazard Class
3 expand Show data source
Packing Group
III expand Show data source
Risk Statements
10-36/37/38 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
GHS02 expand Show data source
GHS07 expand Show data source
GHS Hazard statements
H226-H315-H319-H335 expand Show data source
GHS Precautionary statements
P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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