Basic information
- CAS
887833-61-6- Standard SMILES
O=Cc1ccccc1OCCN1CCCC1=O- InChIKey
JXTAKYWQZDOYQC-UHFFFAOYSA-N- Molecular formula
- C13H15NO3
- Average molar mass
- 233.26 g/mol
- Monoisotopic mass
- 233.10519334
Names & identifiers
- Preferred name
- 2-(2-(2-Oxopyrrolidin-1-yl)ethoxy)benzaldehyde
- IUPAC
- 2-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzaldehyde
- English name
- 2-[2-(2-Oxo-pyrrolidin-1-yl)-ethoxy]-benzaldehyde
- Molecular formula
- C13H15NO3
- Molecular weight
- 233.26
Names & synonyms
887833-61-62-(2-(2-Oxopyrrolidin-1-yl)ethoxy)benzaldehyde2-[2-(2-Oxo-pyrrolidin-1-yl)-ethoxy]-benzaldehyde2-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzaldehydeMLS001201745CHEMBL1440657DTXSID601332218HMS2877A18MFCD08282691AKOS000302393SMR000544880VS-10135
Show more names
Benzaldehyde, 2-[2-(2-oxo-1-pyrrolidinyl)ethoxy]-
DB-3466032-[2-(2-oxopyrrolidinyl)ethoxy]benzaldehydeCS-0315464ST50401554
Database identifiers
- CAS
887833-61-6- PubChem CID
- 8022541
- DTXSID
DTXSID601332218- ChEMBL
CHEMBL1440657
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 46.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 280
Experimental & physicochemical properties
Solubility33.8 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Boiling point
- 446.1 · 446.1±25.0 °C(Predicted)
- Density
- 1.202 · 1.202±0.06 g/cm3(Predicted)
- pka
- -0.6 · -0.60±0.20(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 317 · H317-H319
- Precautionary statements
- 280 · P280-P305+P351+P338
- Hazard Codes
- Xi
- 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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_class
- IRRITANT
- Hazard statements
- H317-H319
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Suppliers1 total
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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