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401-00-3 | 4-Fluoro-3-nitrophenylisothiocyanate
CAS No: 401-00-3 Catalog No: AG01EVTR MDL No:MFCD09800784
Product Description
Catalog Number:
AG01EVTR
Chemical Name:
4-Fluoro-3-nitrophenylisothiocyanate
CAS Number:
401-00-3
Molecular Formula:
C7H3FN2O2S
Molecular Weight:
198.1743
MDL Number:
MFCD09800784
IUPAC Name:
1-fluoro-4-isothiocyanato-2-nitrobenzene
InChI:
InChI=1S/C7H3FN2O2S/c8-6-2-1-5(9-4-13)3-7(6)10(11)12/h1-3H
InChI Key:
IJSUQPCQESULFH-UHFFFAOYSA-N
SMILES:
S=C=Nc1ccc(c(c1)[N+](=O)[O-])F
Properties
Complexity:
249
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
197.99g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
198.171g/mol
Monoisotopic Mass:
197.99g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
90.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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