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Home > Nitro Compounds > 136827-59-3
136827-59-3 | Benzoic acid, 4-[(1E)-2-(4-nitrophenyl)ethenyl]-, methyl ester
CAS No: 136827-59-3 Catalog No: AG0012EN MDL No:MFCD22200230
Product Description
Catalog Number:
AG0012EN
Chemical Name:
Benzoic acid, 4-[(1E)-2-(4-nitrophenyl)ethenyl]-, methyl ester
CAS Number:
136827-59-3
Molecular Formula:
C16H13NO4
Molecular Weight:
283.2787
MDL Number:
MFCD22200230
IUPAC Name:
methyl 4-[(E)-2-(4-nitrophenyl)ethenyl]benzoate
InChI:
InChI=1S/C16H13NO4/c1-21-16(18)14-8-4-12(5-9-14)2-3-13-6-10-15(11-7-13)17(19)20/h2-11H,1H3/b3-2+
InChI Key:
PTBDNZRVAGPHKG-NSCUHMNNSA-N
SMILES:
COC(=O)c1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-]
Properties
Complexity:
386
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
283.084g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
283.283g/mol
Monoisotopic Mass:
283.084g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
72.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.2
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