Ethyl 4-(4-chloroanilino)-4-oxobutanoate
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Basic information
- CAS
17722-53-1- Standard SMILES
CCOC(=O)CCC(=O)Nc1ccc(Cl)cc1- InChIKey
XUFMMGCZRKBIFB-UHFFFAOYSA-N- Molecular formula
- C12H14ClNO3
- Average molar mass
- 255.7 g/mol
- Monoisotopic mass
- 255.066221
Names & identifiers
- Preferred name
- Ethyl 4-(4-chloroanilino)-4-oxobutanoate
- IUPAC
- ethyl 4-(4-chloroanilino)-4-oxobutanoate
- English name
- ethyl 4-[(4-chlorophenyl)amino]-4-oxobutanoate
- Molecular formula
- C12H14ClNO3
- Molecular weight
- 255.7
Names & synonyms
ethyl 4-(4-chloroanilino)-4-oxobutanoate17722-53-1ethyl 4-[(4-chlorophenyl)amino]-4-oxobutanoateZINC2132039ZINC02132039DTXSID701246872CCOC(=O)CCC(=O)Nc1ccc(cc1)ClMFCD02105465STK043149AKOS000488349ST040621ETHYL4(4CHLOROANILINO)4OXOBUTANOATE
Show more names
Butanoic acid, 4-[(4-chlorophenyl)amino]-4-oxo-, ethyl ester
ZINC000002132039CCOC(=O)CCC(=O)NC1=CC=C(C=C1)Clethyl 3-[(4-chlorophenyl)carbamoyl]propanoateethyl 3-[N-(4-chlorophenyl)carbamoyl]propanoateAN-329/13779692ETHYL3((4CHLOROPHENYL)CARBAMOYL)PROPANOATEETHYL3(N(4CHLOROPHENYL)CARBAMOYL)PROPANOATEETHYL4((4CHLOROPHENYL)AMINO)4OXOBUTANOATE
Database identifiers
- CAS
17722-53-1- PubChem CID
- 1787522
- DTXSID
DTXSID701246872
Properties
Computed structural propertiesFilling in
- XLogP
- 1.9
- Topological polar surface area
- 55.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 262
Physicochemical properties
- Melting point
- 114 °C · 114 °C
- Boiling point
- 431.2 · 431.2±30.0 °C(Predicted)
- Density
- 1.253 · 1.253±0.06 g/cm3(Predicted)
- pka
- 13.59 · 13.59±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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