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946-65-6 | 3-((Trifluoromethyl)thio)benzoic acid
CAS No: 946-65-6 Catalog No: AG006T7R MDL No:MFCD00236337
Product Description
Catalog Number:
AG006T7R
Chemical Name:
3-((Trifluoromethyl)thio)benzoic acid
CAS Number:
946-65-6
Molecular Formula:
C8H5F3O2S
Molecular Weight:
222.1843
MDL Number:
MFCD00236337
IUPAC Name:
3-(trifluoromethylsulfanyl)benzoic acid
InChI:
InChI=1S/C8H5F3O2S/c9-8(10,11)14-6-3-1-2-5(4-6)7(12)13/h1-4H,(H,12,13)
InChI Key:
IVGAPIVNQABETQ-UHFFFAOYSA-N
SMILES:
OC(=O)c1cccc(c1)SC(F)(F)F
Properties
Complexity:
217
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
221.996g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
222.181g/mol
Monoisotopic Mass:
221.996g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
62.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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