CAS 27584-70-9 4-Oxazolin-2-one (HCID 186114)

Substructure search Find similar structures

Basic information

CAS: 27584-70-9
Standard SMILES: O=c1[nH]cco1
InChIKey: XYVMOLOUBJBNBF-UHFFFAOYSA-N
Molecular formula: C3H3NO2
Average molar mass: 85.06 g/mol
Monoisotopic mass: 85.01637834

Names & identifiers

Preferred name: 4-Oxazolin-2-one
IUPAC: 3H-1,3-oxazol-2-one
English name: (3H)-OXAZOLONE)
Molecular formula: C3H3NO2
Molecular weight: 85.06

Names & synonyms

27584-70-93H-1,3-oxazol-2-one4-Oxazolin-2-one2,3-dihydro-1,3-oxazol-2-oneDTXSID80181982RefChem:526113DTXCID20104473811-193-32(3H)-oxazoloneoxazol-2(3h)-one2-oxazoloneMFCD00075369

Show more names

Boronicacid,B-(1,6-dihydro-6-oxo-6-pyridinyl)-

oxazol-2-one3H-oxazol-2-one1,3-oxazol-2(3H)-one2-Hydroxyoxazolehydroxyoxazoleoxido-oxazolium(3H)-OXAZOLONE)SCHEMBL25033

Database identifiers

CAS: 27584-70-9
PubChem CID: 186114
DTXSID: DTXSID80181982
EC Number: 811-193-3
Nikkaji: J302.261G

Properties

Computed structural properties

XLogP: -0.3
Topological polar surface area: 38.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 6
Formal charge: 0
Complexity: 97

Physicochemical properties

Melting point: 111 · 111-113 °C
Density: 1.296 · 1.296±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 9.01 · 9.01±0.20(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319-H335-H315
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H226 (50%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H319-H335-H315
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P

Chemistry & industry

Applications · 1 item

Uses2-Oxazolone is a very useful and versatile tool for synthetic organic chemist. Its derivatives can be used as activating groups in coupling reactions and as efficient and reliable chiral auxiliaries. 2-Oxazolone is also used as a reagent in the synthesis of (±)-8α-hydroxystreptazolone.