chempirical

2-Chloro-4-methyl-1-nitrobenzene

C7H6ClNO2CAS 38939-88-7171.58 g/mol

Open in Covalent MOL file
N+OO−Cl
Aryl halideNitro

Properties

Molecular formula
C7H6ClNO2
Molar mass
171.58 g/mol
Exact mass
171.0087 Da
Melting point
24 °C
Boiling point
108 °C (at 3 Torr)
logP
2.56Crippen estimate
Polar surface area
43.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Identifiers

CAS number
38939-88-7
SMILES
Cc1ccc([N+](=O)[O-])c(Cl)c1
InChIKey
KGSQRFPDZCBVBS-UHFFFAOYSA-N
InChI
InChI=1S/C7H6ClNO2/c1-5-2-3-7(9(10)11)6(8)4-5/h2-4H,1H3

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Names and synonyms

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

Work with 2-Chloro-4-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-3-nitrotoluene89-60-177 % similar 3,4-Dinitrotoluene610-39-970 % similar 2,4-Dichloronitrobenzene611-06-366 % similar 4-Nitro-M-xylene89-87-266 % similar 2-Chloro-4-fluoro-1-nitrobenzene2106-50-562 % similar 2-Fluoro-4-methyl-1-nitrobenzene446-34-462 % similar 5-Methyl-2-nitroaniline578-46-162 % similar 5-Methyl-2-nitrophenol700-38-962 % 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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