Triethyl 3-cyano-2-phenylpropane-1,1,3-tricarboxylate
Basic information
- CAS
5447-77-8- Standard SMILES
CCOC(=O)C(C#N)C(c1ccccc1)C(C(=O)OCC)C(=O)OCC- InChIKey
RKEGILHUIYDUHE-UHFFFAOYSA-N- Molecular formula
- C19H23NO6
- Average molar mass
- 361.4 g/mol
- Monoisotopic mass
- 361.15253745
Names & identifiers
- Preferred name
- Triethyl 3-cyano-2-phenylpropane-1,1,3-tricarboxylate
- IUPAC
- triethyl 3-cyano-2-phenylpropane-1,1,3-tricarboxylate
- English name
- 1,1,3-triethyl 3-cyano-2-phenyl-propane-1,1,3-tricarboxylate
- Molecular formula
- C19H23NO6
- Molecular weight
- 361.39
Names & synonyms
5447-77-8triethyl 3-cyano-2-phenylpropane-1,1,3-tricarboxylateNSC17518DTXSID20280589NSC-175181,1,3-triethyl 3-cyano-2-phenyl-propane-1,1,3-tricarboxylate1,1,3-Propanetricarboxylic acid, 3-cyano-2-phenyl-, 1,1,3-triethyl ester
Database identifiers
- CAS
5447-77-8- PubChem CID
- 226765
- DTXSID
DTXSID20280589- Nikkaji
- J1.055.366K
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 103 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 12
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 513
Physicochemical properties
- Boiling point
- 488.4 · 488.4±45.0 °C(Predicted)
- Density
- 1.168 · 1.168±0.06 g/cm3(Predicted)
- pka
- 11.47 · 11.47±0.59(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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