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Home > Nitro Compounds > 139625-72-2
139625-72-2 | Benzoic acid, 2,4,6-trihydroxy-3-nitro-, hexyl ester
CAS No: 139625-72-2 Catalog No: AG001BF0 MDL No:
Product Description
Catalog Number:
AG001BF0
Chemical Name:
Benzoic acid, 2,4,6-trihydroxy-3-nitro-, hexyl ester
CAS Number:
139625-72-2
Molecular Formula:
C13H17NO7
Molecular Weight:
299.2766
IUPAC Name:
hexyl 2,4,6-trihydroxy-3-nitrobenzoate
InChI:
InChI=1S/C13H17NO7/c1-2-3-4-5-6-21-13(18)10-8(15)7-9(16)11(12(10)17)14(19)20/h7,15-17H,2-6H2,1H3
InChI Key:
FUESXLUIUNVDMW-UHFFFAOYSA-N
SMILES:
CCCCCCOC(=O)c1c(O)cc(c(c1O)[N+](=O)[O-])O
Properties
Complexity:
357
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
299.101g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
299.279g/mol
Monoisotopic Mass:
299.101g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
133A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4
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