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Home > Nitro Compounds > 94-22-4
94-22-4 | benzoic acid, 4-nitro-, propyl ester
CAS No: 94-22-4 Catalog No: AG005SJG MDL No:
Product Description
Catalog Number:
AG005SJG
Chemical Name:
benzoic acid, 4-nitro-, propyl ester
CAS Number:
94-22-4
Molecular Formula:
C10H11NO4
Molecular Weight:
209.1986
IUPAC Name:
propyl 4-nitrobenzoate
InChI:
InChI=1S/C10H11NO4/c1-2-7-15-10(12)8-3-5-9(6-4-8)11(13)14/h3-6H,2,7H2,1H3
InChI Key:
KXUOYHZSTGGNCK-UHFFFAOYSA-N
SMILES:
CCCOC(=O)c1ccc(cc1)[N+](=O)[O-]
NSC Number:
406847
Properties
Complexity:
228
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
209.069g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
209.201g/mol
Monoisotopic Mass:
209.069g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
72.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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