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347-55-7 molecular structure
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2-[(trifluoromethyl)sulfanyl]aniline

ChemBase ID: 13857
Molecular Formular: C7H6F3NS
Molecular Mass: 193.1894496
Monoisotopic Mass: 193.01730486
SMILES and InChIs

SMILES:
c1(c(cccc1)N)SC(F)(F)F
Canonical SMILES:
Nc1ccccc1SC(F)(F)F
InChI:
InChI=1S/C7H6F3NS/c8-7(9,10)12-6-4-2-1-3-5(6)11/h1-4H,11H2
InChIKey:
HIPLFBJHUALLRK-UHFFFAOYSA-N

Cite this record

CBID:13857 http://www.chembase.cn/molecule-13857.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(trifluoromethyl)sulfanyl]aniline
IUPAC Traditional name
2-[(trifluoromethyl)sulfanyl]aniline
Synonyms
2-(Trifluoromethylthio)aniline
2-Aminophenyl trifluoromethyl sulphide 98%
2-[(Trifluoromethyl)sulfanyl]aniline
2-[(trifluoromethyl)thio]aniline
2-(trifluoromethylthio)aniline
CAS Number
347-55-7
MDL Number
MFCD00236333
PubChem SID
160977164
PubChem CID
67670

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.112715  LogD (pH = 7.4) 3.1130419 
Log P 3.1130462  Molar Refractivity 43.7439 cm3
Polarizability 15.713165 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.583 expand Show data source
Storage Warning
IRRITANT expand Show data source
Toxic expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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