2,4'-Diisocyanatodiphenyl sulfide
Basic information
- CAS
75790-87-3- Standard SMILES
O=C=Nc1ccc(Sc2ccccc2N=C=O)cc1- InChIKey
QEROATAKCLNWHV-UHFFFAOYSA-N- Molecular formula
- C14H8N2O2S
- Average molar mass
- 268.29 g/mol
- Monoisotopic mass
- 268.03064868
Names & identifiers
- Preferred name
- 2,4'-Diisocyanatodiphenyl sulfide
- IUPAC
- 1-isocyanato-2-(4-isocyanatophenyl)sulfanylbenzene
- English name
- o-[(p-isocyanatophenyl)thio]phenyl isocyanate
- Molecular formula
- C14H8N2O2S
- Molecular weight
- 268.29
Names & synonyms
2,4'-DIISOCYANATODIPHENYL SULFIDE75790-87-3X66B6HB89Zo-((p-Isocyanatophenyl)thio)phenyl isocyanateEINECS 278-313-9O-[(P-ISOCYANATOPHENYL)THIO]PHENYL ISOCYANATEDTXSID2072833Benzene, 1-isocyanato-2-((4-isocyanatophenyl)thio)-2,4'-DIPHENYL SULFIDE DIISOCYANATEBenzene, 1-isocyanato-2-[(4-isocyanatophenyl)thio]-2,4'-DIISOCYANATODIPHENYL SULFIDE (DIISOCYANATES)2,4'-Diisocyanatodiphenyl sulfide [Diisocyanates]
Show more names
1-Isocyanato-2-[(4-isocyanatophenyl)thio]benzeneBenzene,1-isocyanato-2-[(4-isocyanatophenyl)thio]-1-isocyanato-2-[(4-isocyanatophenyl)sulfanyl]benzene
RefChem:442664DTXCID6047816278-313-9UNII-X66B6HB89ZSCHEMBL484026SCHEMBL30568788QEROATAKCLNWHV-UHFFFAOYSA-NNS00037726
Database identifiers
- CAS
75790-87-3- PubChem CID
- 62273
- DTXSID
DTXSID2072833- UNII
- X66B6HB89Z
- EC Number
- 278-313-9
- Nikkaji
- J319.138I
Properties
Computed structural properties
- XLogP
- 5.6
- Topological polar surface area
- 84.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 381
Physicochemical properties
- Boiling point
- 382.8 · 382.8±27.0 °C(Predicted)
- Density
- 1.22 · 1.22±0.1 g/cm3(Predicted)
- FDA UNII
- 66 B6HB89Z · X66B6HB89Z
- EPA Substance Registry System
- 2 · 2,4'-Diisocyanatodiphenyl sulfide (75790-87-3)
- 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.
Hazard information
DOT LabelPoison
Fire HazardsExcerpt from ERG Guide 156 [Substances - Toxic and/or Corrosive (Combustible / Water-Sensitive)]:
Health HazardsExcerpt from ERG Guide 156 [Substances - Toxic and/or Corrosive (Combustible / Water-Sensitive)]:
Reactive GroupIsocyanates and Isothiocyanates
Reactivity Profile
Isocyanates and thioisocyanates are incompatible with many classes of compounds, reacting exothermically to release toxic gases. Reactions with amines, aldehydes, alcohols, alkali metals, ketones, mercaptans, strong oxidizers, hydrides, phenols, and peroxides can cause vigorous releases of heat. Acids and bases initiate polymerization reactions in these materials. Some isocyanates react with water to form amines and liberate carbon dioxide. Polyurethanes are formed by the condensation reaction of diisocyanates with, for example, ethyl glycol.
Air and Water ReactionsNo rapid reaction with air. No rapid reaction with water.
Safety & protection
Fire FightingExcerpt from ERG Guide 156 [Substances - Toxic and/or Corrosive (Combustible / Water-Sensitive)]:
First AidExcerpt from ERG Guide 156 [Substances - Toxic and/or Corrosive (Combustible / Water-Sensitive)]:
Nonfire Spill ResponseExcerpt from ERG Guide 156 [Substances - Toxic and/or Corrosive (Combustible / Water-Sensitive)]:
Isolation and Evacuation
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzene, 1-isocyanato-2-[(4-isocyanatophenyl)thio]-: INACTIVE
Applications
Uses2,4''-Diisocyanatodiphenyl Sulfide is used in the synthesis of polyurethanes.Environmental toxin on US EPA Toxic Release Inventory list (TRI) list.
Suppliers
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Related reactions
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Compound notes
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