3-Ethoxy-4-pyrrolidin-1-yl-benzaldehyde
Basic information
- CAS
879047-62-8- Standard SMILES
CCOc1cc(C=O)ccc1N1CCCC1- InChIKey
YQVRGSUOHBRGEQ-UHFFFAOYSA-N- Molecular formula
- C13H17NO2
- Average molar mass
- 219.28 g/mol
- Monoisotopic mass
- 219.12592879
Names & identifiers
- Preferred name
- 3-Ethoxy-4-pyrrolidin-1-yl-benzaldehyde
- IUPAC
- 3-ethoxy-4-pyrrolidin-1-ylbenzaldehyde
- English name
- 3-Ethoxy-4-pyrrolidin-1-yl-benzaldehyde
- Molecular formula
- C13H17NO2
- Molecular weight
- 219.28
Names & synonyms
879047-62-83-Ethoxy-4-pyrrolidin-1-yl-benzaldehyde3-ethoxy-4-(pyrrolidin-1-yl)benzaldehyde3-ethoxy-4-pyrrolidin-1-ylbenzaldehyde3-Ethoxy-4-(1-pyrrolidinyl)benzaldehyde3-ethoxy-4-pyrrolidinylbenzaldehydeAKOS000101731DB-366439CS-0118932ST50318442Benzaldehyde, 3-ethoxy-4-(1-pyrrolidinyl)-
Database identifiers
- CAS
879047-62-8- PubChem CID
- 6500388
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 29.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 226
Physicochemical properties
- Boiling point
- 385.6 · 385.6±32.0 °C(Predicted)
- Density
- 1.117 · 1.117±0.06 g/cm3(Predicted)
- pka
- 3.26 · 3.26±0.40(Predicted)
- HazardClass
- IRRITANT
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
- hazard_class
- IRRITANT
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Related reactions
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Compound notes
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