2-(3-Oxobutyl)isoindoline-1,3-dione

HCID 290728

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Basic information

CAS: 3783-77-5
Standard SMILES: CC(=O)CCN1C(=O)c2ccccc2C1=O
InChIKey: ONTXCMXICQNNNO-UHFFFAOYSA-N
Molecular formula: C12H11NO3
Average molar mass: 217.22 g/mol
Monoisotopic mass: 217.07389321

Names & identifiers

Preferred name: 2-(3-Oxobutyl)isoindoline-1,3-dione
IUPAC: 2-(3-oxobutyl)isoindole-1,3-dione
English name: 2-(3-oxobutyl)isoindoline-1,3-dione
Molecular formula: C12H11NO3
Molecular weight: 217.22

Names & synonyms

3783-77-52-(3-OXOBUTYL)ISOINDOLINE-1,3-DIONEN-(3-Oxobutyl)phthalimide2-(3-oxobutyl)-1h-isoindole-1,3(2h)-dione2-(3-oxobutyl)isoindole-1,3-dioneMFCD004586531H-Isoindole-1,3(2H)-dione, 2-(3-oxobutyl)-2-(3-oxobutyl)-2,3-dihydro-1H-isoindole-1,3-dione4-Phthalimidobutan-2-oneNSC1549194-phthalimido-2-butanoneCHEMBL81321

Show more names

N-(3-Oxobutyl)phthalimide - [O6017]2-(3-ketobutyl)isoindoline-1,3-quinone

SCHEMBL133683DTXSID20302891ONTXCMXICQNNNO-UHFFFAOYSA-NALBB-018718AR3647AKOS005264618NSC 154919NSC-154919

Database identifiers

CAS: 3783-77-5
PubChem CID: 290728
DTXSID: DTXSID20302891
ChEMBL: CHEMBL81321
EC Number: 609-481-7
Nikkaji: J2.790.203K

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 54.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 16
Formal charge: 0
Complexity: 313

Physicochemical properties

Melting point: 110 °C · 110 °C(Solv: ethanol, 50% (64-17-5))
Boiling point: 366.8 · 366.8±25.0 °C(Predicted)
Density: 1.275 · 1.275±0.06 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
pka: -2.24 · -2.24±0.20(Predicted)
Appearance: White to light yellow Solid
InChI: InChI=1S/C12H11NO3/c1-8(14)6-7-13-11(15)9-4-2-3-5-10(9)12(13)16/h2-5H,6-7H2,1H3
InChIKey: ONTXCMXICQNNNO-UHFFFAOYSA-N
SMILES: C1(=O)C2=C(C=CC=C2)C(=O)N1CCC(=O)C
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 233 · P233-P260-P261-P264-P270-P271-P280-P301+P312-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P330-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501
HS Code: 2925199590 · 2925199590

Safety & regulation

Safety data

hs_code: 2925199590
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P233-P260-P261-P264-P270-P271-P280-P301+P312-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P330-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501