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402-67-5 | 1-Fluoro-3-nitrobenzene
CAS No: 402-67-5 Catalog No: AG003EC0 MDL No:MFCD00007196
Product Description
Catalog Number:
AG003EC0
Chemical Name:
1-Fluoro-3-nitrobenzene
CAS Number:
402-67-5
Molecular Formula:
C6H4FNO2
Molecular Weight:
141.0999
MDL Number:
MFCD00007196
IUPAC Name:
1-fluoro-3-nitrobenzene
InChI:
InChI=1S/C6H4FNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H
InChI Key:
WMASLRCNNKMRFP-UHFFFAOYSA-N
SMILES:
Fc1cccc(c1)[N+](=O)[O-]
EC Number:
206-953-0
NSC Number:
60651
Properties
Complexity:
134
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
141.023g/mol
Formal Charge:
0
Heavy Atom Count:
10
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
141.101g/mol
Monoisotopic Mass:
141.023g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
45.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
Literature
| Title | Journal |
|---|---|
| Spectroscopic analysis (FT-IR/FT-Raman) and molecular structure investigation on m-fluoronitrobenzene using hybrid computational calculations. | Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 20120801 |
| Comment on: 'Comparative vibrational analysis of 1,2-dinitrobenzene and 1-fluoro-3-nitrobenzene' by S Ramalingam, S. Periandy et al. [Spectrochim. Acta A 84 (2011) 86-98]. | Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 20120601 |
| Comparative vibrational analysis of 1,2-Dinitro benzene and 1-Fluoro-3-nitro benzene: a combined experimental (FT-IR and FT-Raman) and theoretical study (DFT/B3LYP/B3PW91). | Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 20111215 |
| Imaging beta-galactosidase activity in human tumor xenografts and transgenic mice using a chemiluminescent substrate. | PloS one 20100101 |
| Synthesis and antimycobacterial evaluation of certain fluoroquinolone derivatives. | Bioorganic & medicinal chemistry 20050602 |
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