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948294-41-5 | 4-Bromo-3,5-dimethylphenylisothiocyanate
CAS No: 948294-41-5 Catalog No: AG01EZKR MDL No:MFCD09841639
Product Description
Catalog Number:
AG01EZKR
Chemical Name:
4-Bromo-3,5-dimethylphenylisothiocyanate
CAS Number:
948294-41-5
Molecular Formula:
C9H8BrNS
Molecular Weight:
242.1355
MDL Number:
MFCD09841639
IUPAC Name:
2-bromo-5-isothiocyanato-1,3-dimethylbenzene
InChI:
InChI=1S/C9H8BrNS/c1-6-3-8(11-5-12)4-7(2)9(6)10/h3-4H,1-2H3
InChI Key:
GVFMRSLXWNBVNY-UHFFFAOYSA-N
SMILES:
S=C=Nc1cc(C)c(c(c1)C)Br
Properties
Complexity:
189
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
240.956g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
242.134g/mol
Monoisotopic Mass:
240.956g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
44.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.7
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