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654-98-8 | 5-Chloro-2-(trifluoromethyl);benzoic acid
CAS No: 654-98-8 Catalog No: AG003MM2 MDL No:MFCD01631353
Product Description
Catalog Number:
AG003MM2
Chemical Name:
5-Chloro-2-(trifluoromethyl);benzoic acid
CAS Number:
654-98-8
Molecular Formula:
C8H4ClF3O2
Molecular Weight:
224.5644
MDL Number:
MFCD01631353
IUPAC Name:
5-chloro-2-(trifluoromethyl)benzoic acid
InChI:
InChI=1S/C8H4ClF3O2/c9-4-1-2-6(8(10,11)12)5(3-4)7(13)14/h1-3H,(H,13,14)
InChI Key:
FWLFUSUVWNEKRN-UHFFFAOYSA-N
SMILES:
Clc1ccc(c(c1)C(=O)O)C(F)(F)F
Properties
Complexity:
229
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
223.985g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
224.563g/mol
Monoisotopic Mass:
223.985g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3
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