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Home > Nitro Compounds > 65293-27-8
65293-27-8 | Benzoic acid, 3-nitro-4-[(1-oxohexyl)oxy]-
CAS No: 65293-27-8 Catalog No: AG00H5UC MDL No:
Product Description
Catalog Number:
AG00H5UC
Chemical Name:
Benzoic acid, 3-nitro-4-[(1-oxohexyl)oxy]-
CAS Number:
65293-27-8
Molecular Formula:
C13H15NO6
Molecular Weight:
281.2613
IUPAC Name:
4-hexanoyloxy-3-nitrobenzoic acid
InChI:
InChI=1S/C13H15NO6/c1-2-3-4-5-12(15)20-11-7-6-9(13(16)17)8-10(11)14(18)19/h6-8H,2-5H2,1H3,(H,16,17)
InChI Key:
MKBKTOPPOVMOOV-UHFFFAOYSA-N
SMILES:
CCCCCC(=O)Oc1ccc(cc1[N+](=O)[O-])C(=O)O
Properties
Complexity:
364
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
281.09g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
281.264g/mol
Monoisotopic Mass:
281.09g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
109A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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