Butane-1,4-diol;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;oxepan-2-one
Basic information
- CAS
26354-06-3- Standard SMILES
O=C1CCCCCO1.O=C=Nc1ccc(Cc2ccc(N=C=O)cc2)cc1.OCCCCO- InChIKey
CLLSFEKDRQKTKP-UHFFFAOYSA-N- Molecular formula
- C25H30N2O6
- Average molar mass
- 454.5 g/mol
Names & identifiers
- Preferred name
- Butane-1,4-diol;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;oxepan-2-one
- IUPAC
- butane-1,4-diol;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;oxepan-2-one
- English name
- 2-Oxepanone, polymer with 1,4-butanediol and 1,1-methylenebis4-isocyanatobenzene
- Molecular formula
- C25H30N2O6
- Molecular weight
- 454.5155
Names & synonyms
SCHEMBL8982380CLLSFEKDRQKTKP-UHFFFAOYSA-NMDI/ epsilon-caprolactone/ 1,4-butylene glycol copolymer2-oxepanone, polymer with 1,4-butanediol and 1,1'-methylenebis[4-isocyanatobenz2-Oxepanone, polymer with 1,4-butanediol and 1,1-methylenebis4-isocyanatobenzene
Database identifiers
- CAS
26354-06-3- PubChem CID
- 168525
Properties
Computed structural properties
- Topological polar surface area
- 126 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 7
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 438
Physicochemical properties
- EPA Substance Registry System
- 2 · 2-Oxepanone, polymer with 1,4-butanediol and 1,1'-methylenebis[4-isocyanatobenzene] (26354-06-3)
- Symbol(GHS)
- 7 · GHS07,GHS08
- Signal word
- Danger
- Hazard statements
- 319 · H319-H317-H335-H351-H315-H334
- Precautionary statements
- 261 · P261-P272-P280-P302+P352-P333+P313-P321-P363-P501-P201-P202-P281-P308+P313-P405-P501-P264-P280-P302+P352-P321-P332+P313-P362-P261-P285-P304+P341-P342+P311-P501-P264-P280-P305+P351+P338-P337+P313P
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- tsca
- TSCA listed
- Signal word
- Danger
- Symbol(GHS)
- GHS07,GHS08
- Hazard statements
- H319-H317-H335-H351-H315-H334
- Precautionary statements
- P261-P272-P280-P302+P352-P333+P313-P321-P363-P501-P201-P202-P281-P308+P313-P405-P501-P264-P280-P302+P352-P321-P332+P313-P362-P261-P285-P304+P341-P342+P311-P501-P264-P280-P305+P351+P338-P337+P313P
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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