200,000+ products from a single source!
sales@angenechem.com
58808-59-6 | 4-(2,2,2-Trifluoroacetyl);benzoic acid
CAS No: 58808-59-6 Catalog No: AG003JYH MDL No:MFCD00052340
Product Description
Catalog Number:
AG003JYH
Chemical Name:
4-(2,2,2-Trifluoroacetyl);benzoic acid
CAS Number:
58808-59-6
Molecular Formula:
C9H5F3O3
Molecular Weight:
218.1294
MDL Number:
MFCD00052340
IUPAC Name:
4-(2,2,2-trifluoroacetyl)benzoic acid
InChI:
InChI=1S/C9H5F3O3/c10-9(11,12)7(13)5-1-3-6(4-2-5)8(14)15/h1-4H,(H,14,15)
InChI Key:
WLTZCRCZDLLXQP-UHFFFAOYSA-N
SMILES:
O=C(C(F)(F)F)c1ccc(cc1)C(=O)O
Properties
Complexity:
264
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
218.019g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
218.131g/mol
Monoisotopic Mass:
218.019g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
54.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
Literature
| Title | Journal |
|---|---|
| Non-peptidic small-molecule inhibitors of the single-chain hepatitis C virus NS3 protease/NS4A cofactor complex discovered by structure-based NMR screening. | Journal of medicinal chemistry 20040506 |
Related Products
Featured Products
© 2019 Angene International Limited. All rights Reserved.