4-(2-Cyanoethoxy)-4-oxobut-2-enoic acid
Basic information
- CAS
14533-68-7- Standard SMILES
N#CCCOC(=O)C=CC(=O)O- InChIKey
CSRPULGNFIOKDV-UHFFFAOYSA-N- Molecular formula
- C7H7NO4
- Average molar mass
- 169.13 g/mol
- Monoisotopic mass
- 169.0375077
Names & identifiers
- Preferred name
- 4-(2-Cyanoethoxy)-4-oxobut-2-enoic acid
- IUPAC
- 4-(2-cyanoethoxy)-4-oxobut-2-enoic acid
- English name
- maleic acid, ester with hydracrylonitrile
- Molecular formula
- C7H7NO4
- Molecular weight
- 169.13
Names & synonyms
DTXSID90657824-(2-Cyanoethoxy)-4-oxobut-2-enoic acidNS00024731Einecs 238-565-2Mono(2-cyanoethyl) maleatemaleic acid, ester with hydracrylonitrileMaleic acid hydrogen 1-(2-cyanoethyl) ester2-Butenedioic acid (2Z)-, 1-(2-cyanoethyl) ester2-Butenedioic acid (Z), mono(2-cyanoethyl) ester2-Butenedioic acid (Z)-, mono(2-cyanoethyl) ester2-Butenedioic acid (2Z)-, mono(2-cyanoethyl) ester
Database identifiers
- CAS
14533-68-7- PubChem CID
- 84507
- DTXSID
DTXSID9065782
Properties
Computed structural properties
- XLogP
- -0.4
- Topological polar surface area
- 87.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 247
Physicochemical properties
- Boiling point
- 405.2 · 405.2±30.0 °C(Predicted)
- Density
- 1.309 · 1.309±0.06 g/cm3(Predicted)
- pka
- 2.41 · 2.41±0.25(Predicted)
- EPA Substance Registry System
- 2 · 2-Butenedioic acid (2Z)-, mono(2-cyanoethyl) ester (14533-68-7)
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- tsca
- TSCA listed
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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