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658-91-3 molecular structure
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3-(trifluoromethoxy)benzamide

ChemBase ID: 9152
Molecular Formular: C8H6F3NO2
Molecular Mass: 205.1339496
Monoisotopic Mass: 205.0350631
SMILES and InChIs

SMILES:
c1cc(cc(c1)C(=O)N)OC(F)(F)F
Canonical SMILES:
NC(=O)c1cccc(c1)OC(F)(F)F
InChI:
InChI=1S/C8H6F3NO2/c9-8(10,11)14-6-3-1-2-5(4-6)7(12)13/h1-4H,(H2,12,13)
InChIKey:
RRANUIMYSXUNCN-UHFFFAOYSA-N

Cite this record

CBID:9152 http://www.chembase.cn/molecule-9152.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(trifluoromethoxy)benzamide
IUPAC Traditional name
3-(trifluoromethoxy)benzamide
Synonyms
3-(Trifluoromethoxy)benzamide
3-(Trifluoromethoxy)benzamide
3-(Trifluoromethoxy)benzamide 97%
3-(三氟甲氧基)苯甲酰胺
CAS Number
658-91-3
MDL Number
MFCD00041512
Beilstein Number
2645012
PubChem SID
160972459
PubChem CID
522189

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 522189 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.02884  H Acceptors
H Donor LogD (pH = 5.5) 2.2549973 
LogD (pH = 7.4) 2.2549977  Log P 2.2549977 
Molar Refractivity 38.2067 cm3 Polarizability 15.265382 Å3
Polar Surface Area 52.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
115-116°C expand Show data source
115-117°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
99% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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