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18959-17-6 | Benzoic acid, 2,4-dinitro-, methyl ester
CAS No: 18959-17-6 Catalog No: AG002DSG MDL No:
Product Description
Catalog Number:
AG002DSG
Chemical Name:
Benzoic acid, 2,4-dinitro-, methyl ester
CAS Number:
18959-17-6
Molecular Formula:
C8H6N2O6
Molecular Weight:
226.1430
IUPAC Name:
methyl 2,4-dinitrobenzoate
InChI:
InChI=1S/C8H6N2O6/c1-16-8(11)6-3-2-5(9(12)13)4-7(6)10(14)15/h2-4H,1H3
InChI Key:
WEUVWLHWKLGWBJ-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
Properties
Complexity:
307
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
226.023g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
226.144g/mol
Monoisotopic Mass:
226.023g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
118A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
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