Methyl 4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)butanoate
Basic information
- CAS
39739-03-2- Standard SMILES
COC(=O)CCCN1C(=O)c2ccccc2C1=O- InChIKey
XZGSPVJYILSEIY-UHFFFAOYSA-N- Molecular formula
- C13H13NO4
- Average molar mass
- 247.25 g/mol
- Monoisotopic mass
- 247.0844579
Names & identifiers
- Preferred name
- Methyl 4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)butanoate
- IUPAC
- methyl 4-(1,3-dioxoisoindol-2-yl)butanoate
- English name
- Methyl 4-(1,3-dioxoisoindolin-2-yl)butanoate
- Molecular formula
- C13H13NO4
- Molecular weight
- 247.25
Names & synonyms
39739-03-2methyl 4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)butanoateDTXSID70307558RefChem:355303DTXCID00258685METHYL 4-(1,3-DIOXOISOINDOLIN-2-YL)BUTANOATEmethyl 4-(1,3-dioxoisoindol-2-yl)butanoate4-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-butyric acid methyl esterMFCD00686913Methyl 4-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)butanoateMethyl4-(1,3-dioxoisoindolin-2-yl)butanoateNSC192722
Show more names
2H-Isoindole-2-butanoic acid, 1,3-dihydro-1,3-dioxo-, methyl ester
Oprea1_761766Oprea1_849174SCHEMBL28908599ALBB-031557PBA73903AR3164AKOS000605835NSC-192722
Database identifiers
- CAS
39739-03-2- PubChem CID
- 303595
- DTXSID
DTXSID70307558- EC Number
- 186-245-5
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 63.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 342
Physicochemical properties
- Melting point
- 87 · 87-88.5 °C(Solv: methanol (67-56-1))
- Boiling point
- 85 · 85-88 °C
- Density
- 1.28 · 1.280±0.06 g/cm3(Predicted)
- pka
- -2.2 · -2.20±0.20(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P501
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302
- Precautionary statements
- P264-P270-P301+P312-P501
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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