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100663-24-9 | Benzoyl isothiocyanate, 3-fluoro-
CAS No: 100663-24-9 Catalog No: AG0002LL MDL No:
Product Description
Catalog Number:
AG0002LL
Chemical Name:
Benzoyl isothiocyanate, 3-fluoro-
CAS Number:
100663-24-9
Molecular Formula:
C8H4FNOS
Molecular Weight:
181.1869
IUPAC Name:
3-fluorobenzoyl isothiocyanate
InChI:
InChI=1S/C8H4FNOS/c9-7-3-1-2-6(4-7)8(11)10-5-12/h1-4H
InChI Key:
JUGSSMJMUUWGIN-UHFFFAOYSA-N
SMILES:
S=C=NC(=O)c1cccc(c1)F
Properties
Complexity:
225
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
181g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
181.184g/mol
Monoisotopic Mass:
181g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
61.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
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