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Home Nitros 4-Chloro-3-nitrotoluene

4-Chloro-3-nitrotoluene

CAS No.:
89-60-1
Catalog Number:
AG003WUJ
Molecular Formula:
C7H6ClNO2
Molecular Weight:
171.5810
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
5g
98%
In Stock USA
United States
$13
- +
25g
98%
In Stock USA
United States
$25
- +
100g
98%
In Stock USA
United States
$63
- +
Product Description
Catalog Number:
AG003WUJ
Chemical Name:
4-Chloro-3-nitrotoluene
CAS Number:
89-60-1
Molecular Formula:
C7H6ClNO2
Molecular Weight:
171.5810
MDL Number:
MFCD00007085
IUPAC Name:
1-chloro-4-methyl-2-nitrobenzene
InChI:
InChI=1S/C7H6ClNO2/c1-5-2-3-6(8)7(4-5)9(10)11/h2-4H,1H3
InChI Key:
NWESJZZPAJGHRZ-UHFFFAOYSA-N
SMILES:
Cc1ccc(c(c1)[N+](=O)[O-])Cl
EC Number:
201-922-8
NSC Number:
60721
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:
2.8  
Literature
Title Journal
FT-IR, FT-Raman, ab initio, HF and DFT studies, NBO, HOMO-LUMO and electronic structure calculations on 4-chloro-3-nitrotoluene. Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 20120401
Vibrational analysis of mononitro substituted benzamides, benzaldehydes and toluenes. Part II. Transferability of valence force constants. Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 20040101
Properties