Molecule ID: 11443

IUPAC Name: 2,4-diisocyanato-1-methylbenzene

Description: The molecule is a toluene meta-diisocyanate in which the isocyanato groups are at positions 2 and 4 relative to the methyl group on the benzene ring. It has a role as a hapten and an allergen.

SMILES: Cc1ccc(N=C=O)cc1N=C=O

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

InChI: InChI=1S/C9H6N2O2/c1-7-2-3-8(10-5-12)4-9(7)11-6-13/h2-4H,1H3

Molecular Properties:
- Polar Surface Area: 58.9 Ų
- LogP: 3.9