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339104-66-4 molecular structure
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4-{[3-(trifluoromethyl)phenyl]sulfanyl}aniline

ChemBase ID: 42557
Molecular Formular: C13H10F3NS
Molecular Mass: 269.2854096
Monoisotopic Mass: 269.04860499
SMILES and InChIs

SMILES:
c1(cc(Sc2ccc(N)cc2)ccc1)C(F)(F)F
Canonical SMILES:
Nc1ccc(cc1)Sc1cccc(c1)C(F)(F)F
InChI:
InChI=1S/C13H10F3NS/c14-13(15,16)9-2-1-3-12(8-9)18-11-6-4-10(17)5-7-11/h1-8H,17H2
InChIKey:
MXBVQWHZDLNCOK-UHFFFAOYSA-N

Cite this record

CBID:42557 http://www.chembase.cn/molecule-42557.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{[3-(trifluoromethyl)phenyl]sulfanyl}aniline
IUPAC Traditional name
4-{[3-(trifluoromethyl)phenyl]sulfanyl}aniline
Synonyms
4-3-(Trifluoromethyl)phenylthioaniline
4-Amino-3'-(trifluoromethyl)diphenyl sulphide
4-{[3-(Trifluoromethyl)phenyl]sulfanyl}aniline
CAS Number
339104-66-4
MDL Number
MFCD00172345
PubChem SID
162047320
PubChem CID
2777701

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2777701 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.2058578  LogD (pH = 7.4) 4.2108536 
Log P 4.210918  Molar Refractivity 69.4162 cm3
Polarizability 25.084093 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)
Melting Point
64-69°C expand Show data source
67 - 69 °C expand Show data source
67-69°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant 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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