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955947-86-1 | 3-Bromo-5-(trifluoromethyl)phenylisothiocyanate
CAS No: 955947-86-1 Catalog No: AG01F06B MDL No:MFCD09800692
Product Description
Catalog Number:
AG01F06B
Chemical Name:
3-Bromo-5-(trifluoromethyl)phenylisothiocyanate
CAS Number:
955947-86-1
Molecular Formula:
C8H3BrF3NS
Molecular Weight:
282.0803
MDL Number:
MFCD09800692
IUPAC Name:
1-bromo-3-isothiocyanato-5-(trifluoromethyl)benzene
InChI:
InChI=1S/C8H3BrF3NS/c9-6-1-5(8(10,11)12)2-7(3-6)13-4-14/h1-3H
InChI Key:
PYUHPMXARCWIAW-UHFFFAOYSA-N
SMILES:
S=C=Nc1cc(Br)cc(c1)C(F)(F)F
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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