Basic information
- CAS
121178-12-9- Standard SMILES
O=C=Nc1ccc(OC(=O)c2ccc(C(=O)Oc3ccc(N=C=O)cc3)cc2)cc1- InChIKey
LHIKBTQXWNITNA-UHFFFAOYSA-N- Molecular formula
- C22H12N2O6
- Average molar mass
- 400.3 g/mol
- Monoisotopic mass
- 400.06953611
Names & identifiers
- Preferred name
- Bis(4-isocyanatophenyl) benzene-1,4-dicarboxylate
- IUPAC
- bis(4-isocyanatophenyl) benzene-1,4-dicarboxylate
Names & synonyms
121178-12-9Bis(4-isocyanatophenyl) benzene-1,4-dicarboxylateSCHEMBL9777755DTXSID60559448Terephthalic acid bis-(4-isocyanato-phenyl) ester
Database identifiers
- CAS
121178-12-9- PubChem CID
- 14366166
- DTXSID
DTXSID60559448- Nikkaji
- J630.121E
Properties
Computed structural properties
- XLogP
- 6.3
- Topological polar surface area
- 111 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 8
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 628
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical structure
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…