Home Other Building Blocks 3-Cyanophenyl isothiocyanate

3-Cyanophenyl isothiocyanate

CAS No.:
3125-78-8
Catalog Number:
AG003JCE
Molecular Formula:
C8H4N2S
Molecular Weight:
160.1958
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Purity
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Quantity
  
1g
In Stock USA
United States
$164
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Product Description
Catalog Number:
AG003JCE
Chemical Name:
3-Cyanophenyl isothiocyanate
CAS Number:
3125-78-8
Molecular Formula:
C8H4N2S
Molecular Weight:
160.1958
MDL Number:
MFCD00041070
IUPAC Name:
3-isothiocyanatobenzonitrile
InChI:
InChI=1S/C8H4N2S/c9-5-7-2-1-3-8(4-7)10-6-11/h1-4H
InChI Key:
UXCYPHCFQAFVFH-UHFFFAOYSA-N
SMILES:
S=C=Nc1cccc(c1)C#N
Properties
Complexity:
222  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
160.01g/mol
Formal Charge:
0
Heavy Atom Count:
11  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
160.194g/mol
Monoisotopic Mass:
160.01g/mol
Rotatable Bond Count:
1  
Topological Polar Surface Area:
68.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1  
Properties