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113709-91-4 | Benzoic acid, 4-(4-carboxybenzoyl)-, 1-ethyl ester
CAS No: 113709-91-4 Catalog No: AG0009F0 MDL No:
Product Description
Catalog Number:
AG0009F0
Chemical Name:
Benzoic acid, 4-(4-carboxybenzoyl)-, 1-ethyl ester
CAS Number:
113709-91-4
Molecular Formula:
C17H14O5
Molecular Weight:
298.2901
IUPAC Name:
4-(4-ethoxycarbonylbenzoyl)benzoic acid
InChI:
InChI=1S/C17H14O5/c1-2-22-17(21)14-9-5-12(6-10-14)15(18)11-3-7-13(8-4-11)16(19)20/h3-10H,2H2,1H3,(H,19,20)
InChI Key:
FIMZBMOEZPCKPI-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1ccc(cc1)C(=O)c1ccc(cc1)C(=O)O
Properties
Complexity:
415
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
298.084g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
298.294g/mol
Monoisotopic Mass:
298.084g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
80.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.7
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