Home Fluorides 102422-55-9
102422-55-9,MFCD07779315
Catalog No.:AA0007DD
102422-55-9 | 4-(Trifluoromethyl)benzyl isocyanate
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1g
97%
in stock  
$86.00   $60.00
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5g
97%
in stock  
$215.00   $150.00
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10g
97%
in stock  
$397.00   $278.00
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25g
97%
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$754.00   $528.00
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  • Technical Information
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  • Technical Information
  • Properties
  • Literature
Technical Information
Catalog Number:
AA0007DD
Chemical Name:
4-(Trifluoromethyl)benzyl isocyanate
CAS Number:
102422-55-9
Molecular Formula:
C9H6F3NO
Molecular Weight:
201.1452
MDL Number:
MFCD07779315
IUPAC Name:
1-(isocyanatomethyl)-4-(trifluoromethyl)benzene
InChI:
InChI=1S/C9H6F3NO/c10-9(11,12)8-3-1-7(2-4-8)5-13-6-14/h1-4H,5H2
InChI Key:
MBBQXHDBRSSIKS-UHFFFAOYSA-N
SMILES:
O=C=NCc1ccc(cc1)C(F)(F)F
Properties
Computed Properties
 
Complexity:
225  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
201.04g/mol
Formal Charge:
0
Heavy Atom Count:
14  
Hydrogen Bond Acceptor Count:
5  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
201.148g/mol
Monoisotopic Mass:
201.04g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
29.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5  

Synonyms
 
4-(Trifluoromethyl)benzyl isocyanate 
102422-55-9 
DTXSID50624952 
MBBQXHDBRSSIKS-UHFFFAOYSA-N 
4-(Trifluoromethyl)benzylisocyanate 
KS-00000YQ2 
BBL100747 
GEO-02377 
MFCD07779315 
SBB092729 
STL554541 
ZINC36047158 
4-Trifluoromethylbenzylisocyanate 
[4-(trifiuoromethyl)benzyl]isocyanate 
[4-(trifluoromethyl)benzyl]isocyanate 
AKOS005255206 
[4-(trifluoromethyl) benzyl]isocyanate 
AM82898 
AS04126 
AS04392 
CM13789 
RP04303 
AS-33231 
1-(isocyanatomethyl)-4-(trifluoromethyl)benzene 
CJ-18861 
[4-(trifluoromethyl)phenyl]methanisocyanate 
AB0039376 
RT-009321 
FT-0082226 
FT-0602105 
Y6831 
K-0304 
W-200069 
I14-37688 
Benzene, 1-(isocyanatomethyl)-4-(trifluoromethyl)- 
C9H6F3NO 
Benzene,1-(isocyanatomethyl)-4-(trifluoromethyl)- 
PubChem19830 
ACMC-20e60r 
SCHEMBL1648872 
CTK4A1034 
Literature
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