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Home > Nitro Compounds > 5333-27-7
5333-27-7 | 1-(4-Methyl-3-nitrophenyl)ethanone
CAS No: 5333-27-7 Catalog No: AG003LQN MDL No:MFCD00033858
Product Description
Catalog Number:
AG003LQN
Chemical Name:
1-(4-Methyl-3-nitrophenyl)ethanone
CAS Number:
5333-27-7
Molecular Formula:
C9H9NO3
Molecular Weight:
179.1727
MDL Number:
MFCD00033858
IUPAC Name:
1-(4-methyl-3-nitrophenyl)ethanone
InChI:
InChI=1S/C9H9NO3/c1-6-3-4-8(7(2)11)5-9(6)10(12)13/h3-5H,1-2H3
InChI Key:
YRBBMDOBWRUMEZ-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cc(ccc1C)C(=O)C
NSC Number:
617
Properties
Complexity:
221
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
179.058g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
179.175g/mol
Monoisotopic Mass:
179.058g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
62.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
Literature
| Title | Journal |
|---|---|
| Orthogonal photocleavage of a monochromophoric linker. | Journal of the American Chemical Society 20100825 |
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