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948294-47-1 | 4-Bromo-3-trifluoromethylphenylisothiocyanate
CAS No: 948294-47-1 Catalog No: AG01EZKT MDL No:MFCD09800658
Product Description
Catalog Number:
AG01EZKT
Chemical Name:
4-Bromo-3-trifluoromethylphenylisothiocyanate
CAS Number:
948294-47-1
Molecular Formula:
C8H3BrF3NS
Molecular Weight:
282.0803
MDL Number:
MFCD09800658
IUPAC Name:
1-bromo-4-isothiocyanato-2-(trifluoromethyl)benzene
InChI:
InChI=1S/C8H3BrF3NS/c9-7-2-1-5(13-4-14)3-6(7)8(10,11)12/h1-3H
InChI Key:
FUJRJHFGAPKJFK-UHFFFAOYSA-N
SMILES:
S=C=Nc1ccc(c(c1)C(F)(F)F)Br
Properties
Complexity:
250
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
280.912g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
282.078g/mol
Monoisotopic Mass:
280.912g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
44.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.9
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