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Home > Nitro Compounds > 89586-18-5
89586-18-5 | Benzoic acid, 2-(acetyloxy)-3-nitro-4-pentyl-, methyl ester
CAS No: 89586-18-5 Catalog No: AG003Z45 MDL No:
Product Description
Catalog Number:
AG003Z45
Chemical Name:
Benzoic acid, 2-(acetyloxy)-3-nitro-4-pentyl-, methyl ester
CAS Number:
89586-18-5
Molecular Formula:
C15H19NO6
Molecular Weight:
309.3145
IUPAC Name:
methyl 2-acetyloxy-3-nitro-4-pentylbenzoate
InChI:
InChI=1S/C15H19NO6/c1-4-5-6-7-11-8-9-12(15(18)21-3)14(22-10(2)17)13(11)16(19)20/h8-9H,4-7H2,1-3H3
InChI Key:
KWGOTNLEFNAQOS-UHFFFAOYSA-N
SMILES:
CCCCCc1ccc(c(c1[N+](=O)[O-])OC(=O)C)C(=O)OC
Properties
Complexity:
405
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
309.121g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
309.318g/mol
Monoisotopic Mass:
309.121g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
98.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
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