Ethyl 3-(4-iodophenyl)-3-oxopropanoate
Basic information
- CAS
63131-30-6- Standard SMILES
CCOC(=O)CC(=O)c1ccc(I)cc1- InChIKey
DOIUIJYPQHAHLM-UHFFFAOYSA-N- Molecular formula
- C11H11IO3
- Average molar mass
- 318.11 g/mol
- Monoisotopic mass
- 317.97529
Names & identifiers
- Preferred name
- Ethyl 3-(4-iodophenyl)-3-oxopropanoate
- IUPAC
- ethyl 3-(4-iodophenyl)-3-oxopropanoate
- English name
- Ethyl (4-iodobenzoyl)acetate
- Molecular formula
- C11H11IO3
- Molecular weight
- 318.11
Names & synonyms
ethyl 3-(4-iodophenyl)-3-oxopropanoate63131-30-6DTXSID70393971RefChem:343195DTXCID60344831ethyl 4-iodobenzoylacetateEthyl (4-iodobenzoyl)acetateMFCD03701540Ethyl 3-(4-Iodophenyl)-3-oxopropionateEthyl 3-(4-iodophenyl)-3-oxo-propanoateSCHEMBL788221CHEMBL5276153
Show more names
Ethyl 3-(4-iodophenyl)Ethyl (4-iodobenzoyl)acetate 95%Ethyl 4-iodo-β-oxobenzenepropanoate4-Iodo-beta-oxobenzenepropanoic acid ethyl esterBenzenepropanoic acid, 4-iodo-β-oxo-, ethyl ester
DOIUIJYPQHAHLM-UHFFFAOYSA-NEthyl (4-iodobenzoyl)acetate, 95%AKOS015998801DS-18183SY040803Ethyl 3-(4-iodophenyl)-3-oxopropanoate;DB-073264F213330
Database identifiers
- CAS
63131-30-6- PubChem CID
- 3593589
- DTXSID
DTXSID70393971- ChEMBL
CHEMBL5276153- Nikkaji
- J3.601.452K
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 232
Physicochemical properties
- Boiling point
- 349.7 · 349.7±22.0 °C(Predicted)
- Density
- 1.609 g/mL · 1.609 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.6070(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2–8 °C
- pka
- 9.52 · 9.52±0.25(Predicted)
- Appearance
- Light yellow to yellow Liquid
- InChI
- 1S/C11H11IO3/c1-2-15-11(14)7-10(13)8-3-5-9(12)6-4-8/h3-6H,2,7H2,1H3
- InChIKey
- DOIUIJYPQHAHLM-UHFFFAOYSA-N
- SMILES
- CCOC(=O)CC(=O)c1ccc(I)cc1
- UNSPSC Code
- 12352100 · 12352100
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319
- Precautionary statements
- 261 · P261-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
- PPE
- Eyeshields, Gloves
- wgk
- 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H302-H315-H319
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
UsesReactant for:• ;Synthesis of trisubstituted pyrroles via rearrangement reactions catalyzed by Ir catalyst1• ;Preparation of biologically active molecules2,3,4
UsesReactant for:Synthesis of trisubstituted pyrroles via rearrangement reactions catalyzed by Ir catalystPreparation of biologically active molecules
Upstream & downstream products
Upstream raw materials
Related reactions
4 records
Compound notes
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