2-(2,3-Dimethylphenyl)-1,3-dioxoisoindoline-5-carboxylic acid
Basic information
- CAS
294667-08-6- Standard SMILES
Cc1cccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)c1C- InChIKey
OHGUIZGDCCILFX-UHFFFAOYSA-N- Molecular formula
- C17H13NO4
- Average molar mass
- 295.29 g/mol
- Monoisotopic mass
- 295.0844579
Names & identifiers
- Preferred name
- 2-(2,3-Dimethylphenyl)-1,3-dioxoisoindoline-5-carboxylic acid
- IUPAC
- 2-(2,3-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylic acid
- English name
- 2-(2,3-Dimethyl-phenyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
- Molecular formula
- C17H13NO4
- Molecular weight
- 295.29
Names & synonyms
294667-08-62-(2,3-dimethylphenyl)-1,3-dioxoisoindoline-5-carboxylic acidDTXSID00351064RefChem:250074DTXCID403021312-(2,3-dimethylphenyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acidMFCD004045662-(2,3-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylic acid1H-isoindole-5-carboxylic acid, 2-(2,3-dimethylphenyl)-2,3-dihydro-1,3-dioxo-2-(2,3-Dimethyl-phenyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid2-(2,3-dimethylphenyl)-1,3-dioxo-5-isoindolinecarboxylic acidCBMicro_013227
Show more names
AKOS BBS-00009184OTAVA-BB 7015151011CHEMBRDG-BB 51867661H-isoindole-5-carboxylic acid, 2-(2,3-dimethylphenyl)-2,32-(2,3-dimethylphenyl)-1,3-dioxo-isoindole-5-carboxylic acid2-(2,3-dimethylphenyl)-1,3-diketo-isoindoline-5-carboxylic acid
Oprea1_819790Oprea1_875303SCHEMBL4728803ALBB-010618SMSF0004286SBB015989STK295611AKOS000273390
Database identifiers
- CAS
294667-08-6- PubChem CID
- 689501
- DTXSID
DTXSID00351064
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 74.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 503
Physicochemical properties
- Boiling point
- 553.9 · 553.9±60.0 °C(Predicted)
- Density
- 1.393 · 1.393±0.06 g/cm3(Predicted)
- pka
- 3.32 · 3.32±0.20(Predicted)
- form
- solid
- InChI
- 1S/C17H13NO4/c1-9-4-3-5-14(10(9)2)18-15(19)12-7-6-11(17(21)22)8-13(12)16(18)20/h3-8H,1-2H3,(H,21,22)
- InChIKey
- OHGUIZGDCCILFX-UHFFFAOYSA-N
- SMILES
- N2(C(=O)c3c(ccc(c3)C(=O)O)C2=O)c1c(c(ccc1)C)C
- UNSPSC Code
- 12352106 · 12352106
- NACRES
- 21 · NA.21
- WGK Germany
- 3 · 3
- HazardClass
- IRRITANT
- Storage Class
- 11 · 11 - Combustible Solids
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
- wgk
- 3
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…