Basic information
- CAS
4128-73-8- Standard SMILES
O=C=Nc1ccc(Oc2ccc(N=C=O)cc2)cc1- InChIKey
KDLIYVDINLSKGR-UHFFFAOYSA-N- Molecular formula
- C14H8N2O3
- Average molar mass
- 252.22 g/mol
- Monoisotopic mass
- 252.05349212
Names & identifiers
- Preferred name
- 1,1'-Oxybis(4-isocyanatobenzene)
- IUPAC
- 1-isocyanato-4-(4-isocyanatophenoxy)benzene
- English name
- 4,4'-OXYBIS(PHENYL ISOCYANATE)
- Molecular formula
- C14H8N2O3
- Molecular weight
- 252.22
Names & synonyms
1-isocyanato-4-(4-isocyanatophenoxy)benzene1,1'-OXYBIS(4-ISOCYANATOBENZENE)4,4'-Diisocyanatodiphenyl ether4,4'-BIS(ISOCYANATOPHENYL)OXIDEBenzene, 1,1'-oxybis(4-isocyanato-di(isocyanatophenyl)etherUNII-FY74W1G2FIFY74W1G2FIOXYBIS(4-PHENYL ISOCYANATE)OXYBIS(1,4-PHENYLENE)DIISOCYANATEJ164.788ADTXSID6044937
Show more names
4,4'-Oxybis(isocyanatobenzene)1,1’-oxybis[4-isocyanato-benzenOxybis(4-phenyl isocyanate),99%Oxybis(1,4-phenylene)bisisocyanate
ISOCYANIC ACID, OXYDI-P-PHENYLENE ESTERBenzene, 1,1'-oxybis[4-isocyanato-4,4'-DIISOCYANATO(1,1'-OXYBISBENZENE)RefChem:70805DTXCID4024937626-593-14128-73-84,4'-Oxybis(phenyl isocyanate)
Database identifiers
- CAS
4128-73-8- PubChem CID
- 61332
- DTXSID
DTXSID6044937- UNII
- FY74W1G2FI
- EC Number
- 626-593-1
Properties
Computed structural properties
- XLogP
- 5.1
- Topological polar surface area
- 68.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 334
Physicochemical properties
- Melting point
- 64 · 64-68 °C(lit.)
- Boiling point
- 196 °C5 · 196 °C5 mm Hg(lit.)
- Density
- 1.27 · 1.2700 (rough estimate)
- refractive index
- 1.591 · 1.5910 (estimate)
- solubility
- Acetonitrile (Soluble)
- form
- Solid
- color
- White to Off-White
- Stability
- Moisture Sensitive
- CAS DataBase Reference
- 4128 · 4128-73-8
- FDA UNII
- 74 W1G2FI · FY74W1G2FI
- EPA Substance Registry System
- 4 · 4,4'-Diisocyanatodiphenyl ether (4128-73-8)
- Symbol(GHS)
- 6 · GHS06,GHS08
- Signal word
- Danger
- Hazard statements
- 301 · H301-H312-H315-H317-H319-H330-H334-H335
- Precautionary statements
- 260 · P260-P280-P284-P301+P310-P305+P351+P338-P310
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P233, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P320, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
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 GroupEthers
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.
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzene, 1,1'-oxybis[4-isocyanato-: INACTIVE
Applications
Uses4,4'-Bis(isocyanatophenyl)oxide is a reagent used in the synthesis of lipid-conjugated Smac analogs with antitumor activity against human breast cancer cell lines.Environmental toxin on US EPA Toxic Release Inventory list (TRI) list.
Suppliers9 total
艾吉析科技（上海）有限公司17717235263 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
BOC Sciences[email protected]
南京克罗托鲁宁医药科技有限公司13382066392
HANGZHOU LEAP CHEM CO., LTD.+86-571-87711850 +8619957148339 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
Related reactions
1 records
Compound notes
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