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Home > Nitro Compounds > 17408-16-1
17408-16-1 | 1-Propanone, 1-(3-nitrophenyl)-
CAS No: 17408-16-1 Catalog No: AG001ZFX MDL No:MFCD00051516
Product Description
Catalog Number:
AG001ZFX
Chemical Name:
1-Propanone, 1-(3-nitrophenyl)-
CAS Number:
17408-16-1
Molecular Formula:
C9H9NO3
Molecular Weight:
179.1727
MDL Number:
MFCD00051516
IUPAC Name:
1-(3-nitrophenyl)propan-1-one
InChI:
InChI=1S/C9H9NO3/c1-2-9(11)7-4-3-5-8(6-7)10(12)13/h3-6H,2H2,1H3
InChI Key:
VSPOTMOYDHRALZ-UHFFFAOYSA-N
SMILES:
CCC(=O)c1cccc(c1)[N+](=O)[O-]
EC Number:
241-435-8
NSC Number:
142328
Properties
Complexity:
209
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:
2
Topological Polar Surface Area:
62.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
Literature
| Title | Journal |
|---|---|
| Vibrational spectroscopy investigation using ab initio and density functional theory on 3'-chloropropiophenone and 3'-nitropropiophenone. | Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 20100201 |
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