Methyl 3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoate
Basic information
- CAS
39739-01-0- Standard SMILES
COC(=O)CCN1C(=O)c2ccccc2C1=O- InChIKey
IACYEVDEQNXLSN-UHFFFAOYSA-N- Molecular formula
- C12H11NO4
- Average molar mass
- 233.22 g/mol
- Monoisotopic mass
- 233.06880783
Names & identifiers
- Preferred name
- Methyl 3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoate
- IUPAC
- methyl 3-(1,3-dioxoisoindol-2-yl)propanoate
- English name
- 2H-Isoindole-2-propanoicacid, 1,3-dihydro-1,3-dioxo-, methyl ester
- Molecular formula
- C12H11NO4
- Molecular weight
- 233.22
Names & synonyms
39739-01-0methyl 3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoateDTXSID10307552RefChem:354605DTXCID90258679methyl 3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propanoatemethyl 3-(1,3-dioxoisoindolin-2-yl)propanoateMFCD00600649F3267-0046methyl 3-(1,3-dioxoisoindol-2-yl)propanoateNSC192712SCHEMBL12235840
Show more names
1,3-dihydro-1,3-dioxo-2H-Isoindole-2-propanoic acid, methyl ester2H-Isoindole-2-propanoicacid, 1,3-dihydro-1,3-dioxo-, methyl ester
SMSSF-0055875STK213083AKOS002248659NSC-192712CS-0262657ST50496114EN300-83362VU0608215-1
Database identifiers
- CAS
39739-01-0- PubChem CID
- 303587
- DTXSID
DTXSID10307552- Nikkaji
- J427.004E
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 63.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 328
Physicochemical properties
- Melting point
- 71 · 71-72 °C(Solv: ethyl ether (60-29-7))
- Boiling point
- 367.5 · 367.5±25.0 °C(Predicted)
- Density
- 1.32 · 1.320±0.06 g/cm3(Predicted)
- pka
- -2.34 · -2.34±0.20(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
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 statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…