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Home > Nitro Compounds > 16397-70-9
16397-70-9 | Benzoic acid, 4-nitro-, 2-ethylhexyl ester
CAS No: 16397-70-9 Catalog No: AG001UKA MDL No:
Product Description
Catalog Number:
AG001UKA
Chemical Name:
Benzoic acid, 4-nitro-, 2-ethylhexyl ester
CAS Number:
16397-70-9
Molecular Formula:
C15H21NO4
Molecular Weight:
279.3315
IUPAC Name:
2-ethylhexyl 4-nitrobenzoate
InChI:
InChI=1S/C15H21NO4/c1-3-5-6-12(4-2)11-20-15(17)13-7-9-14(10-8-13)16(18)19/h7-10,12H,3-6,11H2,1-2H3
InChI Key:
NPSJHQMIVNJLNN-UHFFFAOYSA-N
SMILES:
CCCCC(COC(=O)c1ccc(cc1)[N+](=O)[O-])CC
EC Number:
605-350-3
Properties
Complexity:
306
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
279.147g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
279.336g/mol
Monoisotopic Mass:
279.147g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
72.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
5.1
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