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Home > Nitro Compounds > 89586-13-0
89586-13-0 | Benzoic acid, 2-(acetyloxy)-6-methyl-3-nitro-, methyl ester
CAS No: 89586-13-0 Catalog No: AG003XOH MDL No:
Product Description
Catalog Number:
AG003XOH
Chemical Name:
Benzoic acid, 2-(acetyloxy)-6-methyl-3-nitro-, methyl ester
CAS Number:
89586-13-0
Molecular Formula:
C11H11NO6
Molecular Weight:
253.2081
IUPAC Name:
methyl 2-acetyloxy-6-methyl-3-nitrobenzoate
InChI:
InChI=1S/C11H11NO6/c1-6-4-5-8(12(15)16)10(18-7(2)13)9(6)11(14)17-3/h4-5H,1-3H3
InChI Key:
CUCBTJBUVDTUKH-UHFFFAOYSA-N
SMILES:
COC(=O)c1c(C)ccc(c1OC(=O)C)[N+](=O)[O-]
Properties
Complexity:
350
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
253.059g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
253.21g/mol
Monoisotopic Mass:
253.059g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
98.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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