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88301-96-6 molecular structure
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2-[(methylsulfanyl)methyl]-6-(trifluoromethyl)aniline

ChemBase ID: 93879
Molecular Formular: C9H10F3NS
Molecular Mass: 221.2426096
Monoisotopic Mass: 221.04860499
SMILES and InChIs

SMILES:
FC(c1c(c(ccc1)CSC)N)(F)F
Canonical SMILES:
CSCc1cccc(c1N)C(F)(F)F
InChI:
InChI=1S/C9H10F3NS/c1-14-5-6-3-2-4-7(8(6)13)9(10,11)12/h2-4H,5,13H2,1H3
InChIKey:
AWUFEMPPABUXSZ-UHFFFAOYSA-N

Cite this record

CBID:93879 http://www.chembase.cn/molecule-93879.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(methylsulfanyl)methyl]-6-(trifluoromethyl)aniline
IUPAC Traditional name
2-[(methylsulfanyl)methyl]-6-(trifluoromethyl)aniline
Synonyms
2-(Methylthiomethyl)-6-(trifluoromethyl)aniline
2-Amino-3-(methylthiomethyl)benzotrifluoride 97%
CAS Number
88301-96-6
MDL Number
MFCD00052842
PubChem SID
162080534
PubChem CID
2735934

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
PC1079F external link Add to cart Please log in.
Data Source Data ID
PubChem 2735934 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.54387  H Acceptors
H Donor LogD (pH = 5.5) 2.89314 
LogD (pH = 7.4) 2.8931966  Log P 2.8931973 
Molar Refractivity 54.2276 cm3 Polarizability 19.302692 Å3
Polar Surface Area 26.02 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Boiling Point
71-73°C/6mm expand Show data source
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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