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13334-00-4 | Acetic acid, 2-[[2-(trifluoromethyl)phenyl]thio]-
CAS No: 13334-00-4 Catalog No: AG0014PE MDL No:MFCD08460163
Product Description
Catalog Number:
AG0014PE
Chemical Name:
Acetic acid, 2-[[2-(trifluoromethyl)phenyl]thio]-
CAS Number:
13334-00-4
Molecular Formula:
C9H7F3O2S
Molecular Weight:
236.2109
MDL Number:
MFCD08460163
IUPAC Name:
2-[2-(trifluoromethyl)phenyl]ethanethioic S-acid
InChI:
InChI=1S/C9H7F3OS/c10-9(11,12)7-4-2-1-3-6(7)5-8(13)14/h1-4H,5H2,(H,13,14)
InChI Key:
HLAYKDYSRGVAKN-UHFFFAOYSA-N
SMILES:
OC(=O)CSc1ccccc1C(F)(F)F
Properties
Complexity:
215
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
220.017g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
220.209g/mol
Monoisotopic Mass:
220.017g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
18.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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