4-Isoxazolecarboxylicacid,5-(4-chlorophenyl)-3-phenyl-,methylester(9CI)
Basic information
- CAS
115665-06-0- Standard SMILES
COC(=O)c1c(-c2ccccc2)noc1-c1ccc(Cl)cc1- InChIKey
FZRQFXLRQGUHKV-UHFFFAOYSA-N- Molecular formula
- C17H12ClNO3
- Average molar mass
- 313.7 g/mol
Names & identifiers
- Preferred name
- 4-Isoxazolecarboxylicacid,5-(4-chlorophenyl)-3-phenyl-,methylester(9CI)
- IUPAC
- methyl 5-(4-chlorophenyl)-3-phenyl-1,2-oxazole-4-carboxylate
- English name
- 4-Isoxazolecarboxylicacid,5-(4-chlorophenyl)-3-phenyl-,methylester(9CI)
- Molecular formula
- C17H12ClNO3
- Molecular weight
- 313.74
Names & synonyms
115665-06-0METHYL 5-(4-CHLOROPHENYL)-3-PHENYL-1,2-OXAZOLE-4-CARBOXYLATE4-Isoxazolecarboxylicacid,5-(4-chlorophenyl)-3-phenyl-,methylester(9CI)4-Isoxazolecarboxylic acid, 5-(4-chlorophenyl)-3-phenyl-, methyl ester
Database identifiers
- CAS
115665-06-0
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 52.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 378
Physicochemical properties
- Melting point
- 122 · 122-123 °C(Solv: benzene (71-43-2))
- Boiling point
- 505.5 · 505.5±50.0 °C(Predicted)
- Density
- 1.276 · 1.276±0.06 g/cm3(Predicted)
- pka
- -4.68 · -4.68±0.13(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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