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20293-32-7 molecular structure
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2-[3-(trifluoromethyl)phenoxy]ethanethioamide

ChemBase ID: 40722
Molecular Formular: C9H8F3NOS
Molecular Mass: 235.2261296
Monoisotopic Mass: 235.02786954
SMILES and InChIs

SMILES:
c1c(cccc1OCC(=S)N)C(F)(F)F
Canonical SMILES:
NC(=S)COc1cccc(c1)C(F)(F)F
InChI:
InChI=1S/C9H8F3NOS/c10-9(11,12)6-2-1-3-7(4-6)14-5-8(13)15/h1-4H,5H2,(H2,13,15)
InChIKey:
OXPKSHGBXIELIA-UHFFFAOYSA-N

Cite this record

CBID:40722 http://www.chembase.cn/molecule-40722.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[3-(trifluoromethyl)phenoxy]ethanethioamide
IUPAC Traditional name
2-[3-(trifluoromethyl)phenoxy]ethanethioamide
Synonyms
2-[3-(Trifluoromethyl)phenoxy]thioacetamide
2-[3-(Trifluoromethyl)phenoxy]ethanethioamide
2-[3-(三氟甲基)苯氧基]硫代乙酰胺
CAS Number
20293-32-7
EC Number
None
MDL Number
MFCD00172129
PubChem SID
162045485
PubChem CID
3613839

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.106222  H Acceptors
H Donor LogD (pH = 5.5) 2.2543342 
LogD (pH = 7.4) 2.2544096  Log P 2.2543333 
Molar Refractivity 54.3926 cm3 Polarizability 20.357414 Å3
Polar Surface Area 35.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
140 - 142 °C expand Show data source
140-142°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
X expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
Purity
>95% expand Show data source
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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