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Home > Nitro Compounds > 89586-10-7
89586-10-7 | Benzoic acid, 2-(acetyloxy)-4,6-dimethyl-3-nitro-, methyl ester
CAS No: 89586-10-7 Catalog No: AG003XOI MDL No:
Product Description
Catalog Number:
AG003XOI
Chemical Name:
Benzoic acid, 2-(acetyloxy)-4,6-dimethyl-3-nitro-, methyl ester
CAS Number:
89586-10-7
Molecular Formula:
C12H13NO6
Molecular Weight:
267.2347
IUPAC Name:
methyl 2-acetyloxy-4,6-dimethyl-3-nitrobenzoate
InChI:
InChI=1S/C12H13NO6/c1-6-5-7(2)10(13(16)17)11(19-8(3)14)9(6)12(15)18-4/h5H,1-4H3
InChI Key:
MSHLYZMADKGMOA-UHFFFAOYSA-N
SMILES:
COC(=O)c1c(C)cc(c(c1OC(=O)C)[N+](=O)[O-])C
Properties
Complexity:
377
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
267.074g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
267.237g/mol
Monoisotopic Mass:
267.074g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
98.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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