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Home > Nitro Compounds > 31042-64-5
31042-64-5 | Benzoic acid, 4-nitro-, 2-nitrophenyl ester
CAS No: 31042-64-5 Catalog No: AG0031Z9 MDL No:
Product Description
Catalog Number:
AG0031Z9
Chemical Name:
Benzoic acid, 4-nitro-, 2-nitrophenyl ester
CAS Number:
31042-64-5
Molecular Formula:
C13H8N2O6
Molecular Weight:
288.2124
IUPAC Name:
(2-nitrophenyl) 4-nitrobenzoate
InChI:
InChI=1S/C13H8N2O6/c16-13(9-5-7-10(8-6-9)14(17)18)21-12-4-2-1-3-11(12)15(19)20/h1-8H
InChI Key:
DOWFSNIXKPFLAH-UHFFFAOYSA-N
SMILES:
O=C(c1ccc(cc1)[N+](=O)[O-])Oc1ccccc1[N+](=O)[O-]
NSC Number:
33309
Properties
Complexity:
408
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
288.038g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
288.215g/mol
Monoisotopic Mass:
288.038g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
118A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3
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