Molecule ID: 69325

IUPAC Name: 1-isocyanato-4-methylbenzene

Description: The molecule is an isocyanate comprising a benzene core with isocyanato and methyl substituents para to each other. It has a role as a hapten and an allergen. It is a member of isocyanates and a member of toluenes.

SMILES: Cc1ccc(N=C=O)cc1

SELFIES: [C][C][=C][C][=C][Branch1][Ring2][N][=C][=O][C][=C][Ring1][=Branch2]

InChI: InChI=1S/C8H7NO/c1-7-2-4-8(5-3-7)9-6-10/h2-5H,1H3

Molecular Properties:
- Polar Surface Area: 29.4 Ų
- LogP: 3.3