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Home > Bromides > 1000577-56-9
1000577-56-9 | 4-Bromo-2-cyano-3-fluorophenylisothiocyanate
CAS No: 1000577-56-9 Catalog No: AG01F32S MDL No:MFCD09800804
Product Description
Catalog Number:
AG01F32S
Chemical Name:
4-Bromo-2-cyano-3-fluorophenylisothiocyanate
CAS Number:
1000577-56-9
Molecular Formula:
C8H2BrFN2S
Molecular Weight:
257.0823
MDL Number:
MFCD09800804
IUPAC Name:
3-bromo-2-fluoro-6-isothiocyanatobenzonitrile
InChI:
InChI=1S/C8H2BrFN2S/c9-6-1-2-7(12-4-13)5(3-11)8(6)10/h1-2H
InChI Key:
YXHGPFADFRGLBS-UHFFFAOYSA-N
SMILES:
S=C=Nc1ccc(c(c1C#N)F)Br
Properties
Complexity:
281
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
255.911g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
257.08g/mol
Monoisotopic Mass:
255.911g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
68.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
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