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3-Nitropropiophenone

CAS No.:
17408-16-1
Catalog Number:
AG001ZFX
Molecular Formula:
C9H9NO3
Molecular Weight:
179.1727
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
1g
95%
In Stock USA
United States
$50
- +
5g
95%
In Stock USA
United States
$150
- +
25g
95%
In Stock USA
United States
$450
- +
Product Description
Catalog Number:
AG001ZFX
Chemical Name:
3-Nitropropiophenone
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
Properties