Basic information
- CAS
480-91-1- Standard SMILES
O=C1NCc2ccccc21- InChIKey
PXZQEOJJUGGUIB-UHFFFAOYSA-N- Molecular formula
- C8H7NO
- Average molar mass
- 133.15 g/mol
- Monoisotopic mass
- 133.05276384
Overview
Isoindolin-1-one is a member of the class of isoindoles that is 2,3-dihydro-1H-isoindole in which the hydrogens at positon 1 are replaced by an oxo group. It is a member of isoindoles and a gamma-lactam.
Names & identifiers
- Preferred name
- Phthalimidine
- IUPAC
- 2,3-dihydroisoindol-1-one
- English name
- Isoindolin-1-one
- Molecular formula
- C8H7NO
- Molecular weight
- 133.15
Names & synonyms
480-91-1Phthalimidine1-Isoindolinoneisoindolinone1H-Isoindol-1-one, 2,3-dihydro-41DB5814ALNSC-36893,4-BENZOPYRROLIDONENSC 3689RefChem:863046DTXCID70122389806-895-1
Show more names
oxisoindole2H-Isoindol-1(3H)-oneIsoindolin-1-One(WX619030)1,3-Dihydro-2H-isoindole-1-one
1H-Isoindole-1,3(2H)-dione, 4,5-dihydro-51938-01-3DTXSID10199898isoindolin-1-one2,3-DIHYDRO-1H-ISOINDOL-1-ONE2,3-dihydroisoindol-1-oneMFCD030859391-oxo-isoindoline
Database identifiers
- CAS
480-91-1- PubChem CID
- 10199
- DTXSID
DTXSID30197391- ChEMBL
CHEMBL79350- ChEBI
CHEBI:74235- UNII
- 41DB5814AL
- EC Number
- 806-895-1
- Nikkaji
- J6.170K
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 29.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 155
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
Physicochemical properties
- Melting point
- 149 to · 149.0 to 153.0 °C
- Boiling point
- 337 °C · 337°C(lit.)
- Density
- 1.1475 · 1.1475 (rough estimate)
- refractive index
- 1.5282 · 1.5282 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- form
- powder to crystal
- pka
- 14.86 · 14.86±0.20(Predicted)
- color
- White to Light yellow
- λmax
- 277 nm · 277nm(MeOH)(lit.)
- InChI
- InChI=1S/C8H7NO/c10-8-7-4-2-1-3-6(7)5-9-8/h1-4H,5H2,(H,9,10)
- InChIKey
- PXZQEOJJUGGUIB-UHFFFAOYSA-N
- SMILES
- C1(=O)C2=C(C=CC=C2)CN1
- FDA UNII
- 41 DB5814AL · 41DB5814AL
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319
- Precautionary statements
- 305 · P305+P351+P338
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36
- Safety Statements
- 26 · 26
- WGK Germany
- 3 · WGK 3
- HazardClass
- IRRITANT
- HS Code
- 2925199590 · 2925199590
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 · Eye Irrit. 2
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (14.3%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 7 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (14.3%)
Safety data
- wgk
- WGK 3
- hs_code
- 2925199590
- risk_code
- 36
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H319
- Hazard Classifications
- Eye Irrit. 2
- Precautionary statements
- P305+P351+P338
Chemistry & industry
Applications
UsesIsoindolinone is a biochemical reagent that can be used as a biological material or organic compound for life science related research.
Upstream & downstream products
Downstream products
Suppliers100 total
T&W GROUP021-61551611 13296011611 · [email protected]
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Additional notes
DefinitionChEBI: A member of the class of isoindoles that is 2,3-dihydro-1H-isoindole in which the hydrogens at positon 1 are replaced by an oxo group.
Related reactions
67 records
Compound notes
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