Home Bromides 1000577-91-2
1000577-91-2,MFCD09800816
Catalog No.:AA0000OT
Benzonitrile, 3-bromo-4-isothiocyanato- | 1000577-91-2
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100mg
95%
in stock  
$54.00
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1g
95%
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$218.00
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5g
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$648.00
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  • Technical Information
  • Properties
  • Literature
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  • Technical Information
  • Properties
  • Literature
Technical Information
Catalog Number:
AA0000OT
Chemical Name:
Benzonitrile, 3-bromo-4-isothiocyanato-
CAS Number:
1000577-91-2
Molecular Formula:
C8H3BrN2S
Molecular Weight:
239.0918
MDL Number:
MFCD09800816
IUPAC Name:
3-bromo-4-isothiocyanatobenzonitrile
InChI:
InChI=1S/C8H3BrN2S/c9-7-3-6(4-10)1-2-8(7)11-5-12/h1-3H
InChI Key:
TXSYSARBLBVCHQ-UHFFFAOYSA-N
SMILES:
S=C=Nc1ccc(cc1Br)C#N
Properties
Computed Properties
 
Complexity:
251  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
237.92g/mol
Formal Charge:
0
Heavy Atom Count:
12  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
239.09g/mol
Monoisotopic Mass:
237.92g/mol
Rotatable Bond Count:
1  
Topological Polar Surface Area:
68.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.7  

Synonyms
 
1000577-91-2 
3-Bromo-4-Isothiocyanato-Benzonitrile 
AKOS024438207 
CS-W000349 
FS-6426 
Benzonitrile, 3-bromo-4-isothiocyanato- 
2-Bromo-4-cyanophenylisothiocyanate 
2-bromo-4-cyanophenyl isothiocyanate 
3-bromo-4-isothiocyanatobenzonitrile 
KSC005Q2T 
CTK9A5829 
KS-00000YNE 
DTXSID40650225 
ZINC15443843 
Literature
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