3-(4-Chlorophenyl)-2-cyano-but-2-enoic acid ethyl ester
Basic information
- CAS
13455-81-7- Standard SMILES
CCOC(=O)C(C#N)=C(C)c1ccc(Cl)cc1- InChIKey
ULFXBBFIXRQJBY-UHFFFAOYSA-N- Molecular formula
- C13H12ClNO2
- Average molar mass
- 249.69 g/mol
- Monoisotopic mass
- 249.0556563
Names & identifiers
- Preferred name
- 3-(4-Chlorophenyl)-2-cyano-but-2-enoic acid ethyl ester
- IUPAC
- ethyl 3-(4-chlorophenyl)-2-cyanobut-2-enoate
- English name
- 2-Butenoic acid, 3-(4-chlorophenyl)-2-cyano-, ethyl ester
- Molecular formula
- C13H12ClNO2
- Molecular weight
- 249.69
Names & synonyms
3-(4-Chlorophenyl)-2-cyano-but-2-enoic acid ethyl ester2-Butenoic acid, 3-(4-chlorophenyl)-2-cyano-, ethyl esterSCHEMBL1554743DTXSID40336436ULFXBBFIXRQJBY-UHFFFAOYSA-Nethyl 3-(4-chlorophenyl)-2-cyanobut-2-enoate
Database identifiers
- CAS
13455-81-7- PubChem CID
- 533775
- DTXSID
DTXSID40336436
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 50.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 359
Physicochemical properties
- Melting point
- 91 · 91-92 °C(Solvent: Ethanol)
- Boiling point
- 124 · 124-128 °C(Press: 6 Torr)
- Density
- 1.198 · 1.198±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
Chemistry & industry
Upstream & downstream products
Downstream products
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Related reactions
3 records
Compound notes
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