Oxazole, 2,2'-(1,3-phenylene)bis[4,5-dihydro-
Basic information
- CAS
34052-90-9- Standard SMILES
c1cc(C2=NCCO2)cc(C2=NCCO2)c1- InChIKey
HMOZDINWBHMBSQ-UHFFFAOYSA-N- Molecular formula
- C12H12N2O2
- Average molar mass
- 216.24 g/mol
- Monoisotopic mass
- 216.08987763
Overview
See also: 2,2'-(1,3-phenylene)bis[4,5-dihydro Oxazole (annotation moved to); 2,2'-(1,3-Phenylene)bis(4,5-dihydro-1,3-oxazole) (annotation moved to).
Names & identifiers
- Preferred name
- Oxazole, 2,2'-(1,3-phenylene)bis[4,5-dihydro-
- IUPAC
- 2-[3-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-4,5-dihydro-1,3-oxazole
- English name
- 1,3-Bis(4,5-dihydro-2-oxazolyl)benzene
- Molecular formula
- C12H12N2O2
- Molecular weight
- 216.24
Names & synonyms
Oxazole, 2,2'-(1,3-phenylene)bis[4,5-dihydro-2,2'-(1,3-Phenylene)bis(2-oxazoline)DTXSID40885570Oxazole, 2,2'-(1,3-phenylene)bis(4,5-dihydro-RefChem:857083DTXCID80102493634052-90-91,3-Bis(4,5-dihydro-2-oxazolyl)benzene1,3-Bis(4,5-dihydrooxazol-2-yl)benzene2-[3-(4,5-Dihydro-1,3-oxazol-2-yl)phenyl]-4,5-dihydro-1,3-oxazoleMFCD00191606CBDivE_014641
Show more names
1,3-PBO1,3-Phenylene-bis-oxazoline3-Bis(4Two oxazoline1,3-Bisbenzene1,3-PHENYLENBISOXAZOLINEbisdihydrooxazolylbenzene5-dihydro-2-oxazolyl)benzene1,3-Bis(4,5-dihydro-2-oxazoL
HMOZDINWBHMBSQ-UHFFFAOYSA-2,2'-(m-Phenylene)bis(2-oxazoline)4,5-dihydro-2-(3-(4,5-dihydrooxazol-2-yl)phenyl)oxazole2,2'-(1,3-Phenylene)bis(4,5-dihydro-1,3-oxazole)2-[3-(4,5-dihydrooxazol-2-yl)phenyl]-4,5-dihydrooxazole2,2'-(1,3-Phenylene)bis-2-oxazolineSCHEMBL105809AKOS024438239
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 43.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 295
Experimental & physicochemical properties
Physical DescriptionDry Powder
Physicochemical properties
- Melting point
- 147 · 147-151°C
- Boiling point
- 403.5 · 403.5±28.0 °C(Predicted)
- Density
- 1.45 · 1.45
- Flash point
- 208 °C · 208°C
- storage temp.
- Sealed in dry,Room Temperature
- Water Solubility
- Insoluble in water
- form
- powder to crystal
- pka
- 4.78 · 4.78±0.50(Predicted)
- color
- White to Light yellow to Light red
- InChI
- InChI=1S/C12H12N2O2/c1-2-9(11-13-4-6-15-11)8-10(3-1)12-14-5-7-16-12/h1-3,8H,4-7H2
- InChIKey
- HMOZDINWBHMBSQ-UHFFFAOYSA-N
- SMILES
- C1(C2=NCCO2)=CC=CC(C2=NCCO2)=C1
- CAS DataBase Reference
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
Regulatory Information
Oxazole, 2,2'-(1,3-phenylene)bis[4,5-dihydro- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Oxazole, 2,2'-(1,3-phenylene)bis[4,5-dihydro- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Safety data
- tsca
- TSCA listed
- hs_code
- 2934.99.4400
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 22-24/25
- Hazard statements
- H317
- REACH Registrations
- Active
- Precautionary statements
- P261-P272-P280-P302+P352+P333+P313+P363-P501
Chemistry & industry
Uses & manufacturing
U.S. Production2023: <50,000 lb
Industry UsesIntermediate
General Manufacturing Information
All Other Basic Organic Chemical Manufacturing
Oxazole, 2,2'-(1,3-phenylene)bis[4,5-dihydro-: ACTIVE
Applications
UsesDioxazoline is an important organic reaction intermediate. It is a compound containing a five-membered heterocycle with two carbon, nitrogen, and oxygen atoms and a carbon-nitrogen double bond. Because of its highly reactive chemical properties, it can undergo ring-opening reactions with carboxyl groups, acid anhydrides, amino groups, epoxy groups, thiol groups, phenolic hydroxyl groups, isocyanate groups, etc. at certain temperatures. Therefore, dioxazoline is often used as a chain extender or cross-linking agent for polymers.
Upstream & downstream products
Upstream raw materials
Additional notes
DefinitionBisoxazoline is an essential organic reaction intermediate. It is a five-membered heterocyclic compound containing two carbons, nitrogen, oxygen and a carbon-nitrogen double bond. Because of its active chemical properties, it can undergo ring-opening reactions with carboxyl, anhydride, amino, epoxy, thiol, phenolic hydroxyl, isocyanate, etc., at a certain temperature. Therefore, bisoxazoline can often be used as a chain extender or cross-linking agent for polymers.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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