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23056-39-5 | Pyridine, 2-chloro-4-methyl-3-nitro-
CAS No: 23056-39-5 Catalog No: AG002M1U MDL No:MFCD00012347
Product Description
Catalog Number:
AG002M1U
Chemical Name:
Pyridine, 2-chloro-4-methyl-3-nitro-
CAS Number:
23056-39-5
Molecular Formula:
C6H5ClN2O2
Molecular Weight:
172.5691
MDL Number:
MFCD00012347
IUPAC Name:
2-chloro-4-methyl-3-nitropyridine
InChI:
InChI=1S/C6H5ClN2O2/c1-4-2-3-8-6(7)5(4)9(10)11/h2-3H,1H3
InChI Key:
JHARVUVBTAAPLA-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1c(C)ccnc1Cl
NSC Number:
402977
Properties
Complexity:
159
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
172.004g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
172.568g/mol
Monoisotopic Mass:
172.004g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
58.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2
Literature
| Title | Journal |
|---|---|
| A comparative study on vibrational, conformational and electronic structure of 2-chloro-4-methyl-3-nitropyridine and 2-chloro-6-methylpyridine. | Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 20120615 |
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