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Home > Nitro Compounds > 139326-75-3
139326-75-3 | Benzoic acid, 2,6-dimethyl-4-nitro-, 2,4-dinitrophenyl ester
CAS No: 139326-75-3 Catalog No: AG001AQO MDL No:
Product Description
Catalog Number:
AG001AQO
Chemical Name:
Benzoic acid, 2,6-dimethyl-4-nitro-, 2,4-dinitrophenyl ester
CAS Number:
139326-75-3
Molecular Formula:
C15H11N3O8
Molecular Weight:
361.2631
IUPAC Name:
(2,4-dinitrophenyl) 2,6-dimethyl-4-nitrobenzoate
InChI:
InChI=1S/C15H11N3O8/c1-8-5-11(17(22)23)6-9(2)14(8)15(19)26-13-4-3-10(16(20)21)7-12(13)18(24)25/h3-7H,1-2H3
InChI Key:
JFKDPPLPAVXJEV-UHFFFAOYSA-N
SMILES:
Cc1cc(cc(c1C(=O)Oc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])C)[N+](=O)[O-]
Properties
Complexity:
569
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
361.055g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
361.266g/mol
Monoisotopic Mass:
361.055g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
164A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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