Basic information
- CAS
51944-41-3- Standard SMILES
O=C=Nc1ccc(Cc2ccc(N=C=O)cc2N=C=O)cc1- InChIKey
ZXWVOQDKFAZLFW-UHFFFAOYSA-N- Molecular formula
- C16H9N3O3
- Average molar mass
- 291.26 g/mol
- Monoisotopic mass
- 291.06439116
Names & identifiers
- Preferred name
- Isocyanic acid, 4-(p-isocyanatobenzyl)-m-phenylene ester
- IUPAC
- 2,4-diisocyanato-1-[(4-isocyanatophenyl)methyl]benzene
Names & synonyms
2-Cyanatodiphenylmethanediisocyanate2,2',4-Tricyanatodiphenylmethane4-CyanatodiphenylmethanediisocyanateISOCYANIC ACID, 4-(p-ISOCYANATOBENZYL)-m-PHENYLENE ESTER51944-41-3DTXSID80199921RefChem:349590DTXCID401224122,4-diisocyanato-1-[(4-isocyanatophenyl)methyl]benzeneSCHEMBL108775
Database identifiers
- CAS
51944-41-3- PubChem CID
- 40186
- DTXSID
DTXSID80199921- Nikkaji
- J804.116D
Properties
Computed structural properties
- XLogP
- 6.2
- Topological polar surface area
- 88.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 509
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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