Basic information
- CAS
15646-46-5- Standard SMILES
CCOC=C1N=C(c2ccccc2)OC1=O- InChIKey
SJHPCNCNNSSLPL-UHFFFAOYSA-N- Molecular formula
- C12H11NO3
- Average molar mass
- 217.22 g/mol
- Monoisotopic mass
- 217.07389321
Overview
See also: Oxazolone (annotation moved to).
Names & identifiers
- Preferred name
- 4-Ethoxymethylene-2-phenyl-2-oxazolin-5-one
- IUPAC
- 4-(ethoxymethylidene)-2-phenyl-1,3-oxazol-5-one
- English name
- 4-Ethoxymethylene-2-phenyl-2-oxazolin-5-one
- Molecular formula
- C12H11NO3
- Molecular weight
- 217.22
Names & synonyms
4-Ethoxymethylene-2-phenyl-2-oxazolin-5-oneEpitope ID:112743CHEBI:530764-(ethoxymethylidene)-2-phenyl-1,3-oxazol-5-oneAKOS0375156364-Ethoxymethylene-2-phenyl-2-oxazoline-5-oneOxazolone sensitizing agentSCHEMBL25034orb1221228orb1302095SJHPCNCNNSSLPL-UHFFFAOYSA-NMFCD03225480
Show more names
OxazoloneAKOS BBS-00001130Oxazolone, 10 mM in DMSO4-ETHOXYMETHYLENE2-PHENYLOXAZOL-5-ONEanalytical standard, for drug analysis4-EthoxyMethelene-2-phenyloxazolin-5-one4-ETHOXYMETHYLENE-2-PHENYLOXAZOLIN-5-ONE4-ETHOXYMETHYLEN-2-PHENYL-2-OXAZOLIN-5-O4-ETHOXYMETHYLENE-2-PHENYL-2-OXAZOLIN- &
4-(ethoxymethylene)-2-phenyl-oxazol-5-oneDB-043321FT-0616768
Database identifiers
- CAS
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 47.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 327
Physicochemical properties
- Melting point
- 94 · 94-96 °C (dec.)(lit.)
- Boiling point
- 357.77 °C · 357.77°C (rough estimate)
- Density
- 1.216 · 1.2160 (rough estimate)
- refractive index
- 1.556 · 1.5560 (estimate)
- storage temp.
- 2 · 2-8°C
- pka
- -2.59 · -2.59±0.20(Predicted)
- form
- Solid
- color
- Gray to brown
- Water Solubility
- Soluble in methanol (50 mg/ml), and water (partly).
- BRN
- 163055 · 163055
- Major Application
- forensics and toxicologypharmaceutical (small molecule)veterinary
- InChI
- InChI=1S/C12H11NO3/c1-2-15-8-10-12(14)16-11(13-10)9-6-4-3-5-7-9/h3-8H,2H2,1H3
- InChIKey
- SJHPCNCNNSSLPL-UHFFFAOYSA-N
- SMILES
- O1C(=O)C(=COCC)N=C1C1=CC=CC=C1
- CAS DataBase Reference
- 15646 · 15646-46-5(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.
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- wgk
- 3
- rtecs
- RQ5786250
- hs_code
- 29349990
- Toxicity
- mouse,LD50,intravenous,56mg/kg (56mg/kg),U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#06780,
- risk_code
- 43
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 36
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H317
- Hazard Classifications
- Skin Sens. 1
- Precautionary statements
- P280
Chemistry & industry
Applications
Uses4-Ethoxymethylene-2-phenyloxazolin-5-one acts as sensitizing agent. It is also used as pharmaceutical intermediates.
Uses4-Ethoxymethylene-2-phenyl-2-oxazolin-5-one has been used as a haptenizing agent, which can induce an inflammatory reaction in adult zebrafish intestinal tissues and this can be used as a model for gene expression studies of the two forms of inflammatory bowel disease like Crohn′s disease and ulcerative colitis.
Suppliers69 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
湖南韵邦生物科技股份有限公司0731-88532326 13319508186 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海康恩博科技有限公司（科小研试剂）400-1388-521 17673770086 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]
安徽省大利生物科技有限责任公司15705632007 · [email protected]
Aladdin Scientific[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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