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126891-45-0 | Acetonitrile, 2-[(4-bromophenyl)sulfonyl]-
CAS No: 126891-45-0 Catalog No: AG000TGC MDL No:MFCD00129455
Product Description
Catalog Number:
AG000TGC
Chemical Name:
Acetonitrile, 2-[(4-bromophenyl)sulfonyl]-
CAS Number:
126891-45-0
Molecular Formula:
C8H6BrNO2S
Molecular Weight:
260.1077
MDL Number:
MFCD00129455
IUPAC Name:
2-(4-bromophenyl)sulfonylacetonitrile
InChI:
InChI=1S/C8H6BrNO2S/c9-7-1-3-8(4-2-7)13(11,12)6-5-10/h1-4H,6H2
InChI Key:
KSKSEVVFIOHIAT-UHFFFAOYSA-N
SMILES:
N#CCS(=O)(=O)c1ccc(cc1)Br
Properties
Complexity:
303
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
258.93g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
260.105g/mol
Monoisotopic Mass:
258.93g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
66.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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