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Home > Nitro Compounds > 825655-17-2
825655-17-2 | Benzoic acid, 2-(azidomethyl)-3-nitro-, methyl ester
CAS No: 825655-17-2 Catalog No: AG004XUG MDL No:
Product Description
Catalog Number:
AG004XUG
Chemical Name:
Benzoic acid, 2-(azidomethyl)-3-nitro-, methyl ester
CAS Number:
825655-17-2
Molecular Formula:
C9H8N4O4
Molecular Weight:
236.1842
IUPAC Name:
methyl 2-(azidomethyl)-3-nitrobenzoate
InChI:
InChI=1S/C9H8N4O4/c1-17-9(14)6-3-2-4-8(13(15)16)7(6)5-11-12-10/h2-4H,5H2,1H3
InChI Key:
IHSGFZWORSIPNV-UHFFFAOYSA-N
SMILES:
[N-]=[N+]=NCc1c(cccc1[N+](=O)[O-])C(=O)OC
Properties
Complexity:
347
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
236.055g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
236.187g/mol
Monoisotopic Mass:
236.055g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
86.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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