chempirical

4-Chloro-2-methyl-1-nitrobenzene

C7H6ClNO2CAS 5367-28-2171.58 g/mol

Open in Covalent MOL file
ClN+OO−
Aryl halideNitro

Properties

Molecular formula
C7H6ClNO2
Molar mass
171.58 g/mol
Exact mass
171.0087 Da
Melting point
25.5 °C
logP
2.56Crippen estimate
Polar surface area
43.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Identifiers

CAS number
5367-28-2
SMILES
Cc1cc(Cl)ccc1[N+](=O)[O-]
InChIKey
NSMZCUAVEOTJDS-UHFFFAOYSA-N
InChI
InChI=1S/C7H6ClNO2/c1-5-4-6(8)2-3-7(5)9(10)11/h2-4H,1H3

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Names and synonyms

8 names
  • Benzene, 4-chloro-2-methyl-1-nitro-
  • Toluene, 5-chloro-2-nitro-
  • 5-Chloro-2-nitrotoluene
  • 2-Nitro-5-chlorotoluene
  • 3-Chloro-6-nitrotoluene
  • 3-Methyl-4-nitrochlorobenzene
  • 1-Chloro-3-methyl-4-nitrobenzene
  • 4-Chloro-2-methylnitrobenzene

Work with 4-Chloro-2-methyl-1-nitrobenzene

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4-Chloro-1-methyl-2-nitrobenzene89-59-881 % similar 4-Chloro-1,2-dinitrobenzene610-40-268 % similar 2,4-Dichloronitrobenzene611-06-364 % similar 4-Nitro-M-xylene89-87-264 % similar 5-Chloro-2-nitroaniline1635-61-660 % similar 3-Methyl-4-nitrophenol2581-34-260 % similar 4-Fluoro-2-methyl-1-nitrobenzene446-33-360 % similar 3-Methyl-4-nitroaniline611-05-260 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

4-Nitrobenzyl chloride100-14-1 2-Chloro-4-nitrotoluene121-86-8 1-Chloro-2-methyl-4-nitrobenzene13290-74-9 2-Amino-6-chlorobenzoic acid2148-56-3 3-Amino-5-chlorobenzoic acid21961-30-8 4-Amino-2-chlorobenzoic acid2457-76-3 4-Amino-3-chlorobenzoic acid2486-71-7 3-Amino-4-chlorobenzoic acid2840-28-0

Elsewhere

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