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1840-19-3,MFCD00004806
Catalog No.:AA003I8B
1840-19-3 | 3-(Trifluoromethyl)phenyl isothiocyanate
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1g
98%
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$49.00   $34.00
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5g
98%
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$97.00   $68.00
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  • Technical Information
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  • Literature
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  • Technical Information
  • Properties
  • Literature
Technical Information
Catalog Number:
AA003I8B
Chemical Name:
3-(Trifluoromethyl)phenyl isothiocyanate
CAS Number:
1840-19-3
Molecular Formula:
C8H4F3NS
Molecular Weight:
203.1843
MDL Number:
MFCD00004806
IUPAC Name:
1-isothiocyanato-3-(trifluoromethyl)benzene
InChI:
InChI=1S/C8H4F3NS/c9-8(10,11)6-2-1-3-7(4-6)12-5-13/h1-4H
InChI Key:
GFEPANUKFYVALF-UHFFFAOYSA-N
SMILES:
S=C=Nc1cccc(c1)C(F)(F)F
Properties
Computed Properties
 
Complexity:
220  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
203.002g/mol
Formal Charge:
0
Heavy Atom Count:
13  
Hydrogen Bond Acceptor Count:
5  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
203.182g/mol
Monoisotopic Mass:
203.002g/mol
Rotatable Bond Count:
1  
Topological Polar Surface Area:
44.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.7  

Synonyms
 
3-(Trifluoromethyl)phenyl isothiocyanate 
1840-19-3 
1-isothiocyanato-3-trifluoromethyl-benzene 
m-TRIFLUOROMETHYL)PHENYL ISOTHIOCYANATE 
Benzene,1-isothiocyanato-3-(trifluoromethyl)- 
Isothiocyanic Acid 3-(Trifluoromethyl)phenyl Ester 
Isothiocyanic acid, .alpha.,.alpha.,.alpha.-trifluoro-m-tolyl ester 
3-(trifluoromethyl)benzenisothiocyanate 
PubChem5011 
ACMC-1BR3K 
AC1L3A6L 
AC1Q4J6Z 
1-Isothiocyanato-3-(trifluoromethyl)benzene 
SCHEMBL759369 
CTK4D8645 
GFEPANUKFYVALF-UHFFFAOYSA- 
TIMTEC-BB SBB006553 
DTXSID90171531 
OTAVA-BB 1156575 
HMS1786G12 
ZINC164702 
6176AD 
ANW-23181 
3-(trifluoromethyl)phenylisothiocyanate 
BBL027479 
GEO-02620 
m-Trifluoromethylphenol isothiocyanate 
m-trifluoromethylphenyl isothiocyanate 
SBB006553 
STK803255 
3-trifluoromethyl phenyl isothiocyanate 
AKOS000212348 
AS04348 
MCULE-3031413352 
Benzene, 1-isothiocyanato-3-(trifluoromethyl)- 
1-isothiocyanato-3-trifluoromethylbenzene 
3-(trifluoromethyl) phenyl isothiocyanate 
ZB008261 
DB-021780 
TR-008491 
FT-0615935 
ST50825503 
TL80073706 
1-Isothiocyanato-3-(trifluoromethyl)benzene # 
3-(Trifluoromethyl)phenyl isothiocyanate, 98% 
alpha,alpha,alpha-Trifluoro-m-tolyl isothiocyanate 
A812830 
J-802100 
W-200182 
F2121-0334 
.alpha.,.alpha.,.alpha.-Trifluoro-m-tolyl isothiocyanate 
InChI=1/C8H4F3NS/c9-8(10,11)6-2-1-3-7(4-6)12-5-13/h1-4H 
4-Iodoanisole 
C8H4F3NS 
CID137232 
ZINC00164702 
m-(Trifluoromethyl)phenyl isothiocyanate 
T2460 
3-(Trifluoromethyl)phenyl isothiocyanate, 98% - 25G 25g 
GFEPANUKFYVALF-UHFFFAOYSA-N 
3-trifluoromethylphenyl isothiocyanate 
MFCD00004806 
Literature

Title: Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis.

Journal: Bioorganic & medicinal chemistry letters 20101101

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