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Home > Nitro Compounds > 19013-22-0
19013-22-0 | Benzoic acid, 4-hydroxy-3,5-dinitro-, ethyl ester
CAS No: 19013-22-0 Catalog No: AG002ECX MDL No:
Product Description
Catalog Number:
AG002ECX
Chemical Name:
Benzoic acid, 4-hydroxy-3,5-dinitro-, ethyl ester
CAS Number:
19013-22-0
Molecular Formula:
C9H8N2O7
Molecular Weight:
256.1690
IUPAC Name:
ethyl 4-hydroxy-3,5-dinitrobenzoate
InChI:
InChI=1S/C9H8N2O7/c1-2-18-9(13)5-3-6(10(14)15)8(12)7(4-5)11(16)17/h3-4,12H,2H2,1H3
InChI Key:
DXOYQQUEAJEPRA-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])O
NSC Number:
87148
Properties
Complexity:
324
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
256.033g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
256.17g/mol
Monoisotopic Mass:
256.033g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
138A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
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