1-isocyanato-4-methyl-benzene; 1-(isocyanatomethyl)-4-methoxy-benzene; 2-phenylethanoic acid

Systemtic Name: 1-isocyanato-4-methyl-benzene; 1-(isocyanatomethyl)-4-methoxy-benzene; 2-phenylethanoic acid Openeye Name: 1-isocyanato-4-methyl-benzene; 1-(isocyanatomethyl)-4-methoxy-benzene; 2-phenylacetic acid CAS Name: 1-isocyanato-4-methylbenzene; 1-(isocyanatomethyl)-4-methoxybenzene; 2-phenylacetic acid IUPAC Name: 1-isocyanato-4-methylbenzene; 1-(isocyanatomethyl)-4-methoxybenzene; 2-phenylacetic acid Traditional Name: 1-isocyanato-4-methyl-benzene; 1-(isocyanatomethyl)-4-methoxy-benzene; 2-phenylacetic acid Formula: C25H24N2O5 MolecularWeight: 432.46846

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)N=C=O.COC1=CC=C(C=C1)CN=C=O.C1=CC=C(C=C1)CC(=O)O

Isomeric SMILES

CC1=CC=C(C=C1)N=C=O.COC1=CC=C(C=C1)CN=C=O.C1=CC=C(C=C1)CC(=O)O

InChI

InChI=1S/C9H9NO2.C8H7NO.C8H8O2/c1-12-9-4-2-8(3-5-9)6-10-7-11;1-7-2-4-8(5-3-7)9-6-10;9-8(10)6-7-4-2-1-3-5-7/h2-5H,6H2,1H3;2-5H,1H3;1-5H,6H2,(H,9,10)