5-(p-Isocyanatobenzyl)-o-tolyl isocyanate
Basic information
- CAS
75790-84-0- Standard SMILES
Cc1ccc(Cc2ccc(N=C=O)cc2)cc1N=C=O- InChIKey
OYVQDJGKYZFGDE-UHFFFAOYSA-N- Molecular formula
- C16H12N2O2
- Average molar mass
- 264.28 g/mol
- Monoisotopic mass
- 264.08987763
Names & identifiers
- Preferred name
- 5-(p-Isocyanatobenzyl)-o-tolyl isocyanate
- IUPAC
- 2-isocyanato-4-[(4-isocyanatophenyl)methyl]-1-methylbenzene
- English name
- 5-(p-isocyanatobenzyl)-o-tolyl isocyanate
- Molecular formula
- C16H12N2O2
- Molecular weight
- 264.27868
Names & synonyms
75790-84-04-Methyldiphenylmethane-3,4-diisocyanate5-(p-Isocyanatobenzyl)-o-tolyl isocyanateEINECS 278-312-32-isocyanato-4-[(4-isocyanatophenyl)methyl]-1-methylbenzeneDTXSID70728303,4'-DIISOCYANATO-4-METHYLDIPHENYLMETHANEBenzene, 2-isocyanato-4-((4-isocyanatophenyl)methyl)-1-methyl-Benzene, 2-isocyanato-4-[(4-isocyanatophenyl)methyl]-1-methyl-2-Isocyanato-4-((4-isocyanatophenyl)methyl)-1-methylbenzeneRefChem:531479DTXCID1047813
Show more names
BENZENE,2-ISOCYANATO-4-((4-ISOCYANATOPHENYL)METHYL)-1-MET.
278-312-3SCHEMBL12783794-Methyldiphenylmethane-3,4-diisocyanate [Diisocyanates]OYVQDJGKYZFGDE-UHFFFAOYSA-NNS000377255-a(p-aIsocyanatobenzyl)a-aO-atolyl Isocyanate
Database identifiers
- CAS
75790-84-0- PubChem CID
- 62272
- DTXSID
DTXSID7072830- EC Number
- 278-312-3
- Nikkaji
- J319.137K
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
Physicochemical properties
- EPA Substance Registry System
- 4 · 4-Methyldiphenylmethane-3,4-diisocyanate (75790-84-0)
- 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, such as 4-METHYLDIPHENYLMETHANE-3,4-DIISOCYANATE, 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. Base-catalysed reactions of isocyanates with alcohols should be carried out in inert solvents. Such reactions in the absence of solvents often occur with explosive violence, [Wischmeyer(1969)].
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)]:
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzene, 2-isocyanato-4-[(4-isocyanatophenyl)methyl]-1-methyl-: INACTIVE
Applications
Uses5-(p-Isocyanatobenzyl)-O-tolyl Isocyanate is used in the manufacture of polyurethanes.Environmental toxin on US EPA Toxic Release Inventory list (TRI) list.
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Related reactions
0 records
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Compound notes
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