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Home > Nitro Compounds > 248595-12-2
248595-12-2 | Benzoic acid, 3,5-dinitro-4-propyl-
CAS No: 248595-12-2 Catalog No: AG002PNY MDL No:MFCD00100563
Product Description
Catalog Number:
AG002PNY
Chemical Name:
Benzoic acid, 3,5-dinitro-4-propyl-
CAS Number:
248595-12-2
Molecular Formula:
C10H10N2O6
Molecular Weight:
254.1962
MDL Number:
MFCD00100563
IUPAC Name:
3,5-dinitro-4-propylbenzoic acid
InChI:
InChI=1S/C10H10N2O6/c1-2-3-7-8(11(15)16)4-6(10(13)14)5-9(7)12(17)18/h4-5H,2-3H2,1H3,(H,13,14)
InChI Key:
IJLVRZKLSKJPBO-UHFFFAOYSA-N
SMILES:
CCCc1c(cc(cc1[N+](=O)[O-])C(=O)O)[N+](=O)[O-]
Properties
Complexity:
323
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
254.054g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
254.198g/mol
Monoisotopic Mass:
254.054g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
129A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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