chempirical

4-(Chloromethyl)-1-methyl-2-nitrobenzene

C8H8ClNO2CAS 84540-59-0185.61 g/mol

Open in Covalent MOL file
ClN+OO−
Alkyl halideNitro

Properties

Molecular formula
C8H8ClNO2
Molar mass
185.61 g/mol
Exact mass
185.0244 Da
Melting point
45 °C
logP
2.64Crippen estimate
Polar surface area
43.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Identifiers

CAS number
84540-59-0
SMILES
Cc1ccc(CCl)cc1[N+](=O)[O-]
InChIKey
DLTKEOYTIZIUKD-UHFFFAOYSA-N
InChI
InChI=1S/C8H8ClNO2/c1-6-2-3-7(5-9)4-8(6)10(11)12/h2-4H,5H2,1H3

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Names and synonyms

4 names
  • Benzene, 4-(chloromethyl)-1-methyl-2-nitro-
  • p-Xylene, α4-chloro-2-nitro-
  • 4-Methyl-3-nitrobenzyl chloride
  • 4-Chloromethyl-1-methyl-2-nitro-benzene

Work with 4-(Chloromethyl)-1-methyl-2-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-Methyl-3-nitrobenzenemethanol40870-59-568 % similar 4-Chloro-1-methyl-2-nitrobenzene89-59-859 % similar 2,4-Dinitrotoluene121-14-258 % similar 1,4-Dimethyl-2-nitrobenzene89-58-758 % similar 4-Iodo-2-nitrotoluene41252-97-557 % similar 4-Fluoro-1-methyl-2-nitrobenzene446-10-657 % similar 4-Methyl-3-nitroaniline119-32-455 % similar 4-Methyl-3-nitrophenol2042-14-055 % similar

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

Same formula

2-(2-Chlorophenyl)glycine141196-64-7 (αS)-α-Amino-2-chlorobenzeneacetic acid141315-50-6 Ethyl chloronicotinate1452-94-4 2-Amino-5-chloro-3-methylbenzoic acid20776-67-4 Ethyl 6-chloronicotinate49608-01-7 Methyl 2-amino-5-chlorobenzoate5202-89-1 Methyl 2-amino-4-chlorobenzoate5900-58-3 1-(Chloromethyl)-2-methyl-3-nitrobenzene60468-54-4

Elsewhere

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