Basic information
- CAS
7035-82-7- Standard SMILES
CCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)noc1C- InChIKey
RVLHUCKJURWJIX-UHFFFAOYSA-N- Molecular formula
- C13H12N2O5
- Average molar mass
- 276.24 g/mol
- Monoisotopic mass
- 276.07462149
Names & identifiers
- Preferred name
- Ethyl 5-methyl-3-(4-nitrophenyl)isoxazole-4-carboxylate
- IUPAC
- ethyl 5-methyl-3-(4-nitrophenyl)-1,2-oxazole-4-carboxylate
- English name
- ethyl 5-methyl-3-(4-nitrophenyl)isoxazole-4-carboxylate
- Molecular formula
- C13H12N2O5
- Molecular weight
- 276.24
Names & synonyms
7035-82-7ETHYL 5-METHYL-3-(4-NITROPHENYL)ISOXAZOLE-4-CARBOXYLATESCHEMBL899438DTXSID80735863RVLHUCKJURWJIX-UHFFFAOYSA-Nethyl 5-methyl-3-(4-nitrophenyl)-1,2-oxazole-4-carboxylateDA-33744ETHYL5-METHYL-3-(4-NITROPHENYL)ISOXAZOLE-4-CARBOXYLATE5-methyl-3-(4-nitro-phenyl)-isoxazole-4-carboxylic acid ethyl ester4-Isoxazolecarboxylic acid, 5-methyl-3-(4-nitrophenyl)-, ethyl ester
Database identifiers
- CAS
7035-82-7- PubChem CID
- 66835546
- DTXSID
DTXSID80735863
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 98.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 362
Physicochemical properties
- Boiling point
- 445 · 445.0±45.0 °C(Predicted)
- Density
- 1.295 · 1.295±0.06 g/cm3(Predicted)
- pka
- -5.83 · -5.83±0.50(Predicted)
Chemistry & industry
Suppliers3 total
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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