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127045-61-8 | Benzoic acid, 4-(1-carboxycyclopropyl)-2,3,5-trifluoro-, 1-ethyl ester
CAS No: 127045-61-8 Catalog No: AG000WM3 MDL No:
Product Description
Catalog Number:
AG000WM3
Chemical Name:
Benzoic acid, 4-(1-carboxycyclopropyl)-2,3,5-trifluoro-, 1-ethyl ester
CAS Number:
127045-61-8
Molecular Formula:
C13H11F3O4
Molecular Weight:
288.2192
IUPAC Name:
1-(4-ethoxycarbonyl-2,3,6-trifluorophenyl)cyclopropane-1-carboxylic acid
InChI:
InChI=1S/C13H11F3O4/c1-2-20-11(17)6-5-7(14)8(10(16)9(6)15)13(3-4-13)12(18)19/h5H,2-4H2,1H3,(H,18,19)
InChI Key:
DQWOZORWBLBQGE-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1cc(F)c(c(c1F)F)C1(CC1)C(=O)O
Properties
Complexity:
410
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
288.061g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
288.222g/mol
Monoisotopic Mass:
288.061g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
63.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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