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20637-02-9 | Benzenebutanoic acid, 4-nitro-, methyl ester
CAS No: 20637-02-9 Catalog No: AG002IGX MDL No:MFCD00517542
Product Description
Catalog Number:
AG002IGX
Chemical Name:
Benzenebutanoic acid, 4-nitro-, methyl ester
CAS Number:
20637-02-9
Molecular Formula:
C11H13NO4
Molecular Weight:
223.2252
MDL Number:
MFCD00517542
IUPAC Name:
methyl 4-(4-nitrophenyl)butanoate
InChI:
InChI=1S/C11H13NO4/c1-16-11(13)4-2-3-9-5-7-10(8-6-9)12(14)15/h5-8H,2-4H2,1H3
InChI Key:
IIDUVWAKHMUVPN-UHFFFAOYSA-N
SMILES:
COC(=O)CCCc1ccc(cc1)[N+](=O)[O-]
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:
2.6
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