Basic information
- CAS
2761-21-9- Standard SMILES
Cc1cc(Cc2ccc(N=C=O)cc2)ccc1N=C=O- InChIKey
LWCCXOJTEVAEKM-UHFFFAOYSA-N- Molecular formula
- C16H12N2O2
- Average molar mass
- 264.28 g/mol
- Monoisotopic mass
- 264.08987763
Names & identifiers
- Preferred name
- Diisocyanic acid, diester with 4-(p-hydroxybenzyl)-o-cresol
- IUPAC
- 1-isocyanato-4-[(4-isocyanatophenyl)methyl]-2-methylbenzene
Names & synonyms
2761-21-91-isocyanato-4-(4-isocyanatobenzyl)-2-methylbenzeneDiisocyanic acid, diester with 4-(p-hydroxybenzyl)-o-cresolEINECS 220-428-31-isocyanato-4-[(4-isocyanatophenyl)methyl]-2-methylbenzeneSCHEMBL50163DTXSID30182000LWCCXOJTEVAEKM-UHFFFAOYSA-NNS00028335
Database identifiers
- CAS
2761-21-9- PubChem CID
- 75995
- DTXSID
DTXSID30182000- EC Number
- 220-428-3
- Nikkaji
- J299.221C
Properties
Computed structural properties
- XLogP
- 5.8
- Topological polar surface area
- 58.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 403
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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