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67515-57-5 molecular structure
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4-fluoro-3-(trifluoromethyl)benzamide

ChemBase ID: 7299
Molecular Formular: C8H5F4NO
Molecular Mass: 207.1250128
Monoisotopic Mass: 207.03072667
SMILES and InChIs

SMILES:
c1c(c(cc(c1)C(=O)N)C(F)(F)F)F
Canonical SMILES:
NC(=O)c1ccc(c(c1)C(F)(F)F)F
InChI:
InChI=1S/C8H5F4NO/c9-6-2-1-4(7(13)14)3-5(6)8(10,11)12/h1-3H,(H2,13,14)
InChIKey:
UUOVPAFAXSKGMP-UHFFFAOYSA-N

Cite this record

CBID:7299 http://www.chembase.cn/molecule-7299.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-fluoro-3-(trifluoromethyl)benzamide
IUPAC Traditional name
4-fluoro-3-(trifluoromethyl)benzamide
Synonyms
alpha,alpha,alpha,4-Tetrafluoro-m-toluamide
4-Fluoro-3-(trifluoromethyl)benzamide
4-Fluoro-3-(trifluoromethyl)benzamide 97%
4-Fluoro-3-(trifluoromethyl)benzamide
4-氟-3-三氟甲基苯甲酰胺
CAS Number
67515-57-5
MDL Number
MFCD00061269
Beilstein Number
1968715
PubChem SID
160970606
PubChem CID
144254

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 144254 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.923244  H Acceptors
H Donor LogD (pH = 5.5) 1.8444358 
LogD (pH = 7.4) 1.8444366  Log P 1.8444365 
Molar Refractivity 41.3265 cm3 Polarizability 14.39541 Å3
Polar Surface Area 43.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
84-85°C expand Show data source
84-85°C 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
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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