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Home > Nitro Compounds > 15012-38-1
15012-38-1 | Benzoic acid, 2,4,6-trinitro-, methyl ester
CAS No: 15012-38-1 Catalog No: AG001MCW MDL No:
Product Description
Catalog Number:
AG001MCW
Chemical Name:
Benzoic acid, 2,4,6-trinitro-, methyl ester
CAS Number:
15012-38-1
Molecular Formula:
C8H5N3O8
Molecular Weight:
271.1406
IUPAC Name:
methyl 2,4,6-trinitrobenzoate
InChI:
InChI=1S/C8H5N3O8/c1-19-8(12)7-5(10(15)16)2-4(9(13)14)3-6(7)11(17)18/h2-3H,1H3
InChI Key:
AWCIFPRMQDLFMD-UHFFFAOYSA-N
SMILES:
COC(=O)c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
Properties
Complexity:
384
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
271.008g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
271.141g/mol
Monoisotopic Mass:
271.008g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
164A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
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