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Home Other Building Blocks 4-Chlorobenzoyl isothiocyanate

4-Chlorobenzoyl isothiocyanate

CAS No.:
16794-67-5
Catalog Number:
AG001XPY
Molecular Formula:
C8H4ClNOS
Molecular Weight:
197.6415
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
1g
In Stock USA
United States
$182
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5g
In Stock USA
United States
$368
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Product Description
Catalog Number:
AG001XPY
Chemical Name:
4-Chlorobenzoyl isothiocyanate
CAS Number:
16794-67-5
Molecular Formula:
C8H4ClNOS
Molecular Weight:
197.6415
MDL Number:
MFCD00041104
IUPAC Name:
4-chlorobenzoyl isothiocyanate
InChI:
InChI=1S/C8H4ClNOS/c9-7-3-1-6(2-4-7)8(11)10-5-12/h1-4H
InChI Key:
OTZBZZNWOAIAEN-UHFFFAOYSA-N
SMILES:
S=C=NC(=O)c1ccc(cc1)Cl
NSC Number:
29260
Properties
Complexity:
217  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
196.97g/mol
Formal Charge:
0
Heavy Atom Count:
12  
Hydrogen Bond Acceptor Count:
2  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
197.636g/mol
Monoisotopic Mass:
196.97g/mol
Rotatable Bond Count:
1  
Topological Polar Surface Area:
61.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8  
Literature
Title Journal
Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. Bioorganic & medicinal chemistry letters 20101101
1-(4-Chloro-benzo-yl)-3-(2,4,6-trichloro-phen-yl)thio-urea hemihydrate. Acta crystallographica. Section E, Structure reports online 20090101
Properties