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13333-97-6 | Benzenethiol, 2-(trifluoromethyl)-
CAS No: 13333-97-6 Catalog No: AG0014NU MDL No:MFCD00068896
Product Description
Catalog Number:
AG0014NU
Chemical Name:
Benzenethiol, 2-(trifluoromethyl)-
CAS Number:
13333-97-6
Molecular Formula:
C7H5F3S
Molecular Weight:
178.1748
MDL Number:
MFCD00068896
IUPAC Name:
2-(trifluoromethyl)benzenethiol
InChI:
InChI=1S/C7H5F3S/c8-7(9,10)5-3-1-2-4-6(5)11/h1-4,11H
InChI Key:
XVGQHRKNXSUPEF-UHFFFAOYSA-N
SMILES:
Sc1ccccc1C(F)(F)F
Properties
Complexity:
132
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
178.006g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
178.172g/mol
Monoisotopic Mass:
178.006g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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