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23522-80-7 | Benzenepropanoic acid, 2,4-dinitrophenyl ester
CAS No: 23522-80-7 Catalog No: AG002NKX MDL No:
Product Description
Catalog Number:
AG002NKX
Chemical Name:
Benzenepropanoic acid, 2,4-dinitrophenyl ester
CAS Number:
23522-80-7
Molecular Formula:
C15H12N2O6
Molecular Weight:
316.2656
IUPAC Name:
(2,4-dinitrophenyl) 3-phenylpropanoate
InChI:
InChI=1S/C15H12N2O6/c18-15(9-6-11-4-2-1-3-5-11)23-14-8-7-12(16(19)20)10-13(14)17(21)22/h1-5,7-8,10H,6,9H2
InChI Key:
UFMWXKFBOFTLSP-UHFFFAOYSA-N
SMILES:
O=C(Oc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])CCc1ccccc1
Properties
Complexity:
438
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
316.07g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
316.269g/mol
Monoisotopic Mass:
316.07g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
118A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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