HuagongsheHuagongshe Chemistry Print Report · For research reference only
1-(4-Iodophenyl)ethan-1-one
4-IODOACETOPHENONE · 1-(4-IODOPHENYL)ETHANONE · 4'-IODOACETOPHE · p-Iodoacetophenone · 4'-iodoaetophenone · 4'-Iodoacetophenone · 4-Acetylphenyl iodide · Of iodine acetophenone
Identifiers & Physical Properties
| CAS No. | 13329-40-3 |
|---|---|
| Molecular formula | C8H7IO |
| Average molar mass | 246.04 g/mol |
| Monoisotopic mass | 245.95416284 g/mol |
| SMILES | CC(=O)c1ccc(I)cc1 |
| InChIKey | JZJWCDQGIPQBAO-UHFFFAOYSA-N |
| PubChem CID | 72869 |
| ChEMBL | CHEMBL5276634 |
| EC No. | 236-372-8 |
| DTXSID | DTXSID70158047 |
Chemical & Physical Properties
| XLogP | 2.4 |
|---|---|
| Topological polar surface area | 17.1 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 1 |
| Rotatable bonds | 1 |
| Heavy atoms | 10 |
| Formal charge | 0 |
| Complexity | 125 |
| SpringerMaterials Properties | Nuclear quadrupole resonance spectroscopy |
| Melting point | 82-84 °C(lit.) |
| Boiling point | 142-144 °C(Press: 12 Torr) |
| Density | 1.7411 (estimate) |
| Storage conditions | Keep in dark place,Sealed in dry,Room Temperature |
| Physical state | Crystalline Powder |
| Color | Pale brown to brown |
| Solubility | Easily soluble in water. |
| Sensitivity | Light Sensitive |
| BRN | 1857412 |
| InChI | InChI=1S/C8H7IO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,1H3 |
| InChIKey | JZJWCDQGIPQBAO-UHFFFAOYSA-N |
| SMILES | C(=O)(C1=CC=C(I)C=C1)C |
| CAS DataBase Reference | 13329-40-3(CAS DataBase Reference) |
| FDA UNII | 979JX4AA6Z |
| NIST Chemistry Reference | 4-Iodoacetophenone(13329-40-3) |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H315-H319-H335 |
| GHS precautionary statements | P280a-P304+P340-P405-P501a-P261-P305+P351+P338 |
| Personal protective equipment (PPE) | dust mask type N95 (US), Eyeshields, Gloves |
| Hazard symbols | Xi |
| Risk statements (R) | 36/37/38 |
| Safety statements (S) | 26-37/39-24/25 |
| Water hazard class (WGK) | 3 |
| Hazard class | IRRITANT |
| Customs code | 29147090 |
| Storage class | 11 - Combustible Solids |
Safety & Regulations
| GHS classification | WarningH315 (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)Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Personal protective equipment (PPE) | dust mask type N95 (US), Eyeshields, Gloves |
| Water hazard class (WGK) | 3 |
| Customs code | 29147090 |
| Risk statements (R) | 36/37/38 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xi |
| Safety statements (S) | 26-37/39-24/25 |
| Hazard class | IRRITANT |
| Storage class | 11 - Combustible Solids |
| GHS hazard statements | H315-H319-H335 |
| GHS precautionary statements | P280a-P304+P340-P405-P501a-P261-P305+P351+P338 |
Applications & Uses
Uses
Synthesis of quinoline-based potential anticancer agents. Substrate for palladium-catalyzed coupling reactions
General Description
Pd(0)-catalyzed cross coupling reaction of 4′-iodoacetophenone with siloxane has been reported. Heck-Mizoroki reactions of 4′-iodoacetophenone with styrene catalyzed by Pd nanoparticles in the flow reactor has been reported.