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Home > Nitro Compounds > 120-48-9
120-48-9 | Benzoic acid, 4-nitro-, butyl ester
CAS No: 120-48-9 Catalog No: AG000Q0V MDL No:
Product Description
Catalog Number:
AG000Q0V
Chemical Name:
Benzoic acid, 4-nitro-, butyl ester
CAS Number:
120-48-9
Molecular Formula:
C11H13NO4
Molecular Weight:
223.2252
IUPAC Name:
butyl 4-nitrobenzoate
InChI:
InChI=1S/C11H13NO4/c1-2-3-8-16-11(13)9-4-6-10(7-5-9)12(14)15/h4-7H,2-3,8H2,1H3
InChI Key:
DVTGVOHTTDVRJF-UHFFFAOYSA-N
SMILES:
CCCCOC(=O)c1ccc(cc1)[N+](=O)[O-]
EC Number:
204-400-8
Properties
Complexity:
241
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
223.084g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
223.228g/mol
Monoisotopic Mass:
223.084g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
72.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
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