U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ACHIRAL
Molecular Formula C17H11N3O3
Molecular Weight 305.2875
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 3
Charge 0

SHOW SMILES / InChI
Structure of 4-[(3-Isocyanato-4-methylphenyl)methyl]-M-phenylene diisocyanate

SMILES

CC1=C(C=C(CC2=CC=C(C=C2N=C=O)N=C=O)C=C1)N=C=O

InChI

InChIKey=RFDDEHIGNVULBM-UHFFFAOYSA-N
InChI=1S/C17H11N3O3/c1-12-2-3-13(7-16(12)19-10-22)6-14-4-5-15(18-9-21)8-17(14)20-11-23/h2-5,7-8H,6H2,1H3

HIDE SMILES / InChI

Molecular Formula C17H11N3O3
Molecular Weight 305.2875
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 3
Optical Activity NONE

Approval Year

Substance Class Chemical
Created
by admin
on Tue Apr 01 19:03:40 GMT 2025
Edited
by admin
on Tue Apr 01 19:03:40 GMT 2025
Record UNII
4VP5467L94
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
2,4-Diisocyanato-1-[(3-isocyanato-4-methylphenyl)methyl]benzene
Preferred Name English
4-[(3-Isocyanato-4-methylphenyl)methyl]-M-phenylene diisocyanate
Systematic Name English
Benzene, 2,4-diisocyanato-1-[(3-isocyanato-4-methylphenyl)methyl]-
Systematic Name English
Code System Code Type Description
PUBCHEM
44152149
Created by admin on Tue Apr 01 19:03:40 GMT 2025 , Edited by admin on Tue Apr 01 19:03:40 GMT 2025
PRIMARY
CAS
94213-40-8
Created by admin on Tue Apr 01 19:03:40 GMT 2025 , Edited by admin on Tue Apr 01 19:03:40 GMT 2025
PRIMARY
EPA CompTox
DTXSID30241060
Created by admin on Tue Apr 01 19:03:40 GMT 2025 , Edited by admin on Tue Apr 01 19:03:40 GMT 2025
PRIMARY
FDA UNII
4VP5467L94
Created by admin on Tue Apr 01 19:03:40 GMT 2025 , Edited by admin on Tue Apr 01 19:03:40 GMT 2025
PRIMARY
ECHA (EC/EINECS)
303-744-7
Created by admin on Tue Apr 01 19:03:40 GMT 2025 , Edited by admin on Tue Apr 01 19:03:40 GMT 2025
PRIMARY