Molecule ID: 8491

IUPAC Name: 2-chloro-1-methyl-4-nitrobenzene

Description: The molecule is a nitrotoluene that is p-nitrotoluene in which one of the hydrogens that is ortho to the methyl group has been replaced by a chlorine. A pale yellow crystalline compound that is insoluble in water but dissolves in most organic solvents, it is used in the manufacture of dyes. It is a member of monochlorobenzenes and a nitrotoluene.

SMILES: Cc1ccc([N+](=O)[O-])cc1Cl

SELFIES: [C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][Cl]

InChI: InChI=1S/C7H6ClNO2/c1-5-2-3-6(9(10)11)4-7(5)8/h2-4H,1H3

Molecular Properties:
- Polar Surface Area: 45.8 Ų
- LogP: 3.4