Basic information
- Standard SMILES
c1cocn1- InChIKey
ZCQWOFVYLHDMMC-UHFFFAOYSA-N- Molecular formula
- C3H3NO
- Average molar mass
- 69.06 g/mol
- Monoisotopic mass
- 69.02146372
Overview
1,3-oxazole is a five-membered monocyclic heteroarene that is an analogue of cyclopentadiene with O in place of CH2 at position 1 and N in place of CH at position 3. It is a mancude organic heteromonocyclic parent, a monocyclic heteroarene and a member of 1,3-oxazoles.
Names & identifiers
- Preferred name
- Oxazole
- IUPAC
- 1,3-oxazole
- English name
- Oxazole
- Molecular formula
- C3H3NO
- Molecular weight
- 69.06
Names & synonyms
OXAZOLE1,3-Oxazole288-42-6OxazolesFJZ20I1LPSCHEBI:35597DTXSID70182983RefChem:389170CHEBI:35790DTXCID10105474206-020-8MFCD00009751
Show more names
EOS-61256Oxazole>3-AzafuranOxazole,98+%1,3-Azathiole1,3-Oxazole 98%288-42-6 Oxazole
3-AzafuranoxazolOxazole, 98%PB17048SCHEMBL14CS-0020144EN300-67789Q413437
Database identifiers
- CAS
288-42-6- PubChem CID
- 9255
- DTXSID
DTXSID70182983- ChEMBL
CHEMBL2171710- ChEBI
CHEBI:35597- UNII
- FJZ20I1LPS
- EC Number
- 206-020-8
- Nikkaji
- J24.394I
Properties
Computed structural properties
- XLogP
- 0.1
- Topological polar surface area
- 26 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 5
- Formal charge
- 0
- Complexity
- 30.1
Experimental & physicochemical properties
SpringerMaterials PropertiesSchoenflies notation
LogP0.12
Physicochemical properties
- Melting point
- 87 · −87-−84 °C(lit.)
- Boiling point
- 69 · 69-70 °C(lit.)
- Density
- 1.05 g/mL · 1.05 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.425(lit.)
- Flash point
- 66 °F · 66 °F
- storage temp.
- 2 · Sealed in dry,2-8°C
- solubility
- Chloroform, Methanol (Slightly)
- pka
- 0.8 · 0.8(at 33℃)
- form
- clear liquid
- color
- Colorless to Almost colorless
- Water Solubility
- Miscible with alcohol and ether. Slightly miscible with water.
- BRN
- 103851 · 103851
- InChI
- 1S/C3H3NO/c1-2-5-3-4-1/h1-3H
- InChIKey
- ZCQWOFVYLHDMMC-UHFFFAOYSA-N
- SMILES
- c1cocn1
- LogP
- 0.12 · 0.120
- CAS DataBase Reference
- 288 · 288-42-6(CAS DataBase Reference)
- FDA UNII
- 20 I1LPS · FJZ20I1LPS
- NIST Chemistry Reference
- Oxazole(288-42-6)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 2 · GHS02,GHS05
- Signal word
- Danger
- Hazard statements
- 225 · H225-H318
- Precautionary statements
- 210 · P210-P280-P305+P351+P338
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- F,Xi
- Risk Statements
- 11 · 11-41-36/37/38
- Safety Statements
- 16 · 16-26-36-37/60
- RIDADR
- 1993 · UN 1993 3/PG 1
- WGK Germany
- 3 · 3
- HazardClass
- 3 · 3
- PackingGroup
- II
- HS Code
- 29349990 · 29349990
- Storage Class
- 3 · 3 - Flammable liquids
- Hazard Classifications
- 1 Flam · Eye Dam. 1Flam. Liq. 2
- Limited Quantities
- 1 L · 1.0 L (0.3 gallon) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Safety & regulation
GHS classification
GHS Classification
Danger
H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P264+P265, P280, P303+P361+P353, P305+P354+P338, P317, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 54 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesFlam. Liq. 2 (100%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- UN 1993 3/PG 1
- hs_code
- 29349990
- risk_code
- 11-41-36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS05
- hazard_code
- F,Xi
- safety_code
- 16-26-36-37/60
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- packing_group
- II
- Hazard statements
- H225-H318
- Limited Quantities
- 1.0 L (0.3 gallon) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
- Hazard Classifications
- Eye Dam. 1Flam. Liq. 2
- Precautionary statements
- P210-P280-P305+P351+P338
Chemistry & industry
Applications
DescriptionOxazole is the primary compound for a various class of heterocyclic aromatic organic compounds, which include azoles with a nitrogen and an oxygen separated by one carbon. Oxazole is a weak base and an aromatic compound.
UsesOxazole and its derivatives are actively involved as building blocks for bio chemicals and pharmaceuticals like flopristin and darglitazone. It is also involved in industrial applications such as in dyes, fluorescent brightening agents, textile auxiliaries and plastics.
General DescriptionOxazole ring is present in various natural products. The diradical interactions in the ring-opening reaction of oxazole were studied.
Preparation methods
PreparationThere are various methods of synthesizing oxazole in organic chemistry including Van Leusen reaction with TosMIC and aldehydes, Robinson-Gabriel preparation by dehydration of 2-acylaminoketones, and Bredereck reaction with formamide. Oxazole result from the oxidation and cyclization of threonine and serine non-ribosomal peptides.
Upstream & downstream products
Upstream raw materials
Downstream products
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Additional notes
DefinitionChEBI: A five-membered monocyclic heteroarene that is an analogue of cyclopentadiene with O in place of CH2 at position 1 and N in place of CH at position 3.
Definitionoxazole: A heterocyclic compoundhaving a nitrogen atom and an oxygenatom in a five-membered ring,C3H3NO.
Related reactions
145 records
Linked notes
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