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Home > Nitro Compounds > 117375-29-8
117375-29-8 | Benzoic acid, 3-nitro-, hexyl ester
CAS No: 117375-29-8 Catalog No: AG000E7D MDL No:
Product Description
Catalog Number:
AG000E7D
Chemical Name:
Benzoic acid, 3-nitro-, hexyl ester
CAS Number:
117375-29-8
Molecular Formula:
C13H17NO4
Molecular Weight:
251.2784
IUPAC Name:
hexyl 3-nitrobenzoate
InChI:
InChI=1S/C13H17NO4/c1-2-3-4-5-9-18-13(15)11-7-6-8-12(10-11)14(16)17/h6-8,10H,2-5,9H2,1H3
InChI Key:
VGRRRDVLGXQNFG-UHFFFAOYSA-N
SMILES:
CCCCCCOC(=O)c1cccc(c1)[N+](=O)[O-]
Properties
Complexity:
275
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
251.116g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
251.282g/mol
Monoisotopic Mass:
251.116g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
72.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.3
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