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207974-07-0 molecular structure
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2-(methylsulfanyl)-5-(trifluoromethyl)aniline

ChemBase ID: 10298
Molecular Formular: C8H8F3NS
Molecular Mass: 207.2160296
Monoisotopic Mass: 207.03295492
SMILES and InChIs

SMILES:
c1c(c(cc(c1)C(F)(F)F)N)SC
Canonical SMILES:
CSc1ccc(cc1N)C(F)(F)F
InChI:
InChI=1S/C8H8F3NS/c1-13-7-3-2-5(4-6(7)12)8(9,10)11/h2-4H,12H2,1H3
InChIKey:
OQFOLJGOVFYDHZ-UHFFFAOYSA-N

Cite this record

CBID:10298 http://www.chembase.cn/molecule-10298.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(methylsulfanyl)-5-(trifluoromethyl)aniline
IUPAC Traditional name
2-(methylsulfanyl)-5-(trifluoromethyl)aniline
Synonyms
3-Amino-4-(methylthio)benzotrifluoride
2-Methylthio-5-(trifluoromethyl)aniline
2-(Methylthio)-5-(trifluoromethyl)aniline
3-Amino-4-(methylthio)benzotrifluoride 97%
3-Amino-4-(methylthio)benzotrifluoride
2-(甲基硫代)-5-(三氟甲基)苯胺
CAS Number
207974-07-0
MDL Number
MFCD00052715
Beilstein Number
9122593
PubChem SID
160973605
PubChem CID
606105

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 606105 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.6499755  LogD (pH = 7.4) 2.6503804 
Log P 2.6503854  Molar Refractivity 49.491 cm3
Polarizability 17.482574 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)
Boiling Point
111-112°C/12mm expand Show data source
111-112°C/12mm expand Show data source
Refractive Index
1.537 expand Show data source
1.5370 expand Show data source
Storage Warning
Harmful/Stench expand Show data source
IRRITANT, IRRITANT-HARMFUL expand Show data source
European Hazard Symbols
X expand Show data source
UN Number
UN2810 expand Show data source
MSDS Link
Download expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22-36/38 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
H331-H302-H312-H315-H319 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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