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Home Other Building Blocks Benzene, 1-(difluoromethoxy)-4-isothiocyanato-

Benzene, 1-(difluoromethoxy)-4-isothiocyanato-

CAS No.:
189281-92-3
Catalog Number:
AG002I7A
Molecular Formula:
C8H5F2NOS
Molecular Weight:
201.1932
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Product Description
Catalog Number:
AG002I7A
Chemical Name:
Benzene, 1-(difluoromethoxy)-4-isothiocyanato-
CAS Number:
189281-92-3
Molecular Formula:
C8H5F2NOS
Molecular Weight:
201.1932
MDL Number:
MFCD00540035
IUPAC Name:
1-(difluoromethoxy)-4-isothiocyanatobenzene
InChI:
InChI=1S/C8H5F2NOS/c9-8(10)12-7-3-1-6(2-4-7)11-5-13/h1-4,8H
InChI Key:
WSXQLHDOWYXTMQ-UHFFFAOYSA-N
SMILES:
S=C=Nc1ccc(cc1)OC(F)F
Properties
Complexity:
198  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
201.006g/mol
Formal Charge:
0
Heavy Atom Count:
13  
Hydrogen Bond Acceptor Count:
5  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
201.191g/mol
Monoisotopic Mass:
201.006g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
53.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.5  
Literature
Title Journal
Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. Bioorganic & medicinal chemistry letters 20101101
Properties