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207986-22-9 molecular structure
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2,3,6-trifluorobenzamide

ChemBase ID: 8182
Molecular Formular: C7H4F3NO
Molecular Mass: 175.1079696
Monoisotopic Mass: 175.02449841
SMILES and InChIs

SMILES:
c1(c(C(=O)N)c(F)c(F)cc1)F
Canonical SMILES:
Fc1ccc(c(c1F)C(=O)N)F
InChI:
InChI=1S/C7H4F3NO/c8-3-1-2-4(9)6(10)5(3)7(11)12/h1-2H,(H2,11,12)
InChIKey:
BWWGEHSEZGXEKB-UHFFFAOYSA-N

Cite this record

CBID:8182 http://www.chembase.cn/molecule-8182.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3,6-trifluorobenzamide
IUPAC Traditional name
2,3,6-trifluorobenzamide
Synonyms
2,3,6-Trifluorobenzamide 97%
2,3,6-Trifluorobenzamide
2,3,6-Trifluorobenzamide
2,3,6-三氟苯甲酰胺
CAS Number
207986-22-9
MDL Number
MFCD00061266
PubChem SID
160971489
PubChem CID
594552

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 594552 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.7500725  H Acceptors
H Donor LogD (pH = 5.5) 1.2519941 
LogD (pH = 7.4) 1.252165  Log P 1.2519919 
Molar Refractivity 35.7856 cm3 Polarizability 12.61354 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
115-118°C expand Show data source
215-217°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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