Home Fluorides 512179-73-6
512179-73-6,MFCD09878103
Catalog No.:AA01EW7S
512179-73-6 | 2,5-Bis(trifluoromethyl)phenylisothiocyanate
Pack Size
Purity
Availability
Price(USD)
Quantity
  
1g
97%
1 week  
$234.00
- +
5g
97%
1 week  
$502.00
- +
25g
97%
1 week  
$1,304.00
- +
  • Technical Information
  • Properties
  • Literature
  • Request for Quotation
  • Technical Information
  • Properties
  • Literature
Technical Information
Catalog Number:
AA01EW7S
Chemical Name:
2,5-Bis(trifluoromethyl)phenylisothiocyanate
CAS Number:
512179-73-6
Molecular Formula:
C9H3F6NS
Molecular Weight:
271.1822
MDL Number:
MFCD09878103
IUPAC Name:
2-isothiocyanato-1,4-bis(trifluoromethyl)benzene
InChI:
InChI=1S/C9H3F6NS/c10-8(11,12)5-1-2-6(9(13,14)15)7(3-5)16-4-17/h1-3H
InChI Key:
LIDXGQJPAJBFKJ-UHFFFAOYSA-N
SMILES:
S=C=Nc1cc(ccc1C(F)(F)F)C(F)(F)F
Properties
Computed Properties
 
Complexity:
316  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
270.989g/mol
Formal Charge:
0
Heavy Atom Count:
17  
Hydrogen Bond Acceptor Count:
8  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
271.18g/mol
Monoisotopic Mass:
270.989g/mol
Rotatable Bond Count:
1  
Topological Polar Surface Area:
44.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.1  

Synonyms
 
2,5-bis(trifluoromethyl)phenylisothiocyanate 
512179-73-6 
SCHEMBL7057873 
CTK8A7551 
ZINC15444471 
CID9814064 
2-isothiocyanato-1,4-bis(trifluoromethyl)benzene 
Literature
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