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Home Other Building Blocks 4-Chlorobenzyl isothiocyanate

4-Chlorobenzyl isothiocyanate

CAS No.:
3694-45-9
Catalog Number:
AG003L6W
Molecular Formula:
C8H6ClNS
Molecular Weight:
183.6579
Pack Size
Purity
Availability
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Price(USD)
Quantity
  
1g
95%
In Stock USA
United States
$48
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Product Description
Catalog Number:
AG003L6W
Chemical Name:
4-Chlorobenzyl isothiocyanate
CAS Number:
3694-45-9
Molecular Formula:
C8H6ClNS
Molecular Weight:
183.6579
MDL Number:
MFCD00041116
IUPAC Name:
1-chloro-4-(isothiocyanatomethyl)benzene
InChI:
InChI=1S/C8H6ClNS/c9-8-3-1-7(2-4-8)5-10-6-11/h1-4H,5H2
InChI Key:
DEHXIHUIYSXZNH-UHFFFAOYSA-N
SMILES:
S=C=NCc1ccc(cc1)Cl
NSC Number:
221238
Properties
Complexity:
158  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
182.991g/mol
Formal Charge:
0
Heavy Atom Count:
11  
Hydrogen Bond Acceptor Count:
2  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
183.653g/mol
Monoisotopic Mass:
182.991g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
44.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8  
Literature
Title Journal
Selective depletion of mutant p53 by cancer chemopreventive isothiocyanates and their structure-activity relationships. Journal of medicinal chemistry 20110210
Properties