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121-86-8 | 2-Chloro-1-methyl-4-nitrobenzene
CAS No: 121-86-8 Catalog No: AG003B76 MDL No:MFCD00007210
Product Description
Catalog Number:
AG003B76
Chemical Name:
2-Chloro-1-methyl-4-nitrobenzene
CAS Number:
121-86-8
Molecular Formula:
C7H6ClNO2
Molecular Weight:
171.5810
MDL Number:
MFCD00007210
IUPAC Name:
2-chloro-1-methyl-4-nitrobenzene
InChI:
InChI=1S/C7H6ClNO2/c1-5-2-3-6(9(10)11)4-7(5)8/h2-4H,1H3
InChI Key:
LLYXJBROWQDVMI-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1ccc(c(c1)Cl)C
EC Number:
204-501-7
UNII:
9T26LNR6T8
NSC Number:
60111
Properties
Complexity:
157
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
171.009g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
171.58g/mol
Monoisotopic Mass:
171.009g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
45.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
Literature
| Title | Journal |
|---|---|
| Molecular structure, vibrational spectra, HOMO, LUMO and NMR studies of 2-chloro-4-nitrotoluene and 4-chloro-2-nitrotoluene. | Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 20120601 |
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