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1645-65-4 | Benzene, 1-isothiocyanato-4-(trifluoromethyl)-
CAS No: 1645-65-4 Catalog No: AG001UXA MDL No:MFCD00039645
Product Description
Catalog Number:
AG001UXA
Chemical Name:
Benzene, 1-isothiocyanato-4-(trifluoromethyl)-
CAS Number:
1645-65-4
Molecular Formula:
C8H4F3NS
Molecular Weight:
203.1843
MDL Number:
MFCD00039645
IUPAC Name:
1-isothiocyanato-4-(trifluoromethyl)benzene
InChI:
InChI=1S/C8H4F3NS/c9-8(10,11)6-1-3-7(4-2-6)12-5-13/h1-4H
InChI Key:
DQEVDFQAYLIBRD-UHFFFAOYSA-N
SMILES:
S=C=Nc1ccc(cc1)C(F)(F)F
Properties
Complexity:
212
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
203.002g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
203.182g/mol
Monoisotopic Mass:
203.002g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
44.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.4
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