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119613-13-7 | Butanoic acid, (3-nitrophenyl)methyl ester
CAS No: 119613-13-7 Catalog No: AG000PA6 MDL No:
Product Description
Catalog Number:
AG000PA6
Chemical Name:
Butanoic acid, (3-nitrophenyl)methyl ester
CAS Number:
119613-13-7
Molecular Formula:
C11H13NO4
Molecular Weight:
223.2252
IUPAC Name:
(3-nitrophenyl)methyl butanoate
InChI:
InChI=1S/C11H13NO4/c1-2-4-11(13)16-8-9-5-3-6-10(7-9)12(14)15/h3,5-7H,2,4,8H2,1H3
InChI Key:
HEZSMLGZPUJFQL-UHFFFAOYSA-N
SMILES:
CCCC(=O)OCc1cccc(c1)[N+](=O)[O-]
Properties
Complexity:
249
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:
2.8
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