Basic information
- CAS
13599-24-1- Standard SMILES
CCOC(=O)c1cc(-c2ccccc2)no1- InChIKey
XYKADOXYAZEDNB-UHFFFAOYSA-N- Molecular formula
- C12H11NO3
- Average molar mass
- 217.22 g/mol
- Monoisotopic mass
- 217.07389321
Names & identifiers
- Preferred name
- Ethyl 3-phenylisoxazole-5-carboxylate
- IUPAC
- ethyl 3-phenyl-1,2-oxazole-5-carboxylate
- English name
- ETHYL 5-PHENYL-3-ISOXAZOLECARBOXYLATE
- Molecular formula
- C12H11NO3
- Molecular weight
- 217.22
Names & synonyms
ethyl 3-phenylisoxazole-5-carboxylate13599-24-1ethyl 3-phenyl-1,2-oxazole-5-carboxylateEthyl 5-phenyl-3-isoxazolecarboxylateMFCD038265095-Isoxazolecarboxylic acid, 3-phenyl-, ethyl esterSCHEMBL892695Ethyl3-phenylisoxazole-5-carboxylateDTXSID10400794HMS1609H14ALBB-009871SBB026419
Show more names
TIMTEC-BB SBB014614ethyl 3-phenyl-5-isoxazolecarboxylate
STK353346AKOS001597562DS-16162SY085818DB-129883CS-0151769ST45135037EN300-231995
Database identifiers
- CAS
13599-24-1- PubChem CID
- 4201981
- DTXSID
DTXSID10400794- Nikkaji
- J1.199.988C
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 52.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 238
Physicochemical properties
- Melting point
- 47 °C · 47 °C
- Boiling point
- 379.8 · 379.8±30.0 °C(Predicted)
- Density
- 1.173 · 1.173±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- pka
- -4.43 · -4.43±0.50(Predicted)
- Appearance
- White to off-white Solid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers23 total
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Related reactions
2 records
Compound notes
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