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| CAS No.: | 13329-40-3 |
|---|---|
| Name: | 4'-Iodoacetophenone |
| Article Data: | 85 |
| Cas Database | |
| Molecular Structure: | |
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| Formula: | C8H7IO |
| Molecular Weight: | 246.047 |
| Synonyms: | Acetophenone,4'-iodo- (6CI,7CI,8CI);Acetophenone, p-iodo- (3CI);1-(4-Iodophenyl)-1-ethanone;1-(4-Iodophenyl)ethanone;1-Acetyl-4-iodobenzene;1-Iodo-4-acetylbenzene;4-Acetyl-1-iodobenzene;4-Acetylphenyl iodide;4-Iodoacetophenone;4-Iodophenyl methyl ketone;4'-Iodoacetophenone;Methyl4-iodophenyl ketone;NSC 97396;p-Acetylphenyl iodide;p-Iodoacetophenone;p-Iodophenyl methyl ketone; |
| EINECS: | 236-372-8 |
| Density: | 1.72 g/cm3 |
| Melting Point: | 82-84 °C(lit.) |
| Boiling Point: | 279.9 °C at 760 mmHg |
| Flash Point: | 123.1 °C |
| Solubility: | solubile in methanol |
| Appearance: | brown crystalline powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-37/39-24/25 |
| PSA: | 17.07000 |
| LogP: | 2.49380 |
- 1332-96-3Ferric pyrophosphate, soluble
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- 133308-81-3Pyridazine,6-chloro-4-ethyl-3-phenyl-
- 1333-09-1Tolualdehyde glyceryl acetal (mixed isomers)
- 13330-93-3Benzeneaceticacid, a-[(carboxymethyl)thio]-
- 13330-96-61-Butanol,4-(dimethylamino)-
- 133311-51-0Thiazole,2-bromo-5-phenyl-
- 13331-19-61,3-Benzenediol,2-propyl-
- 13331-23-22-Furanboronic acid
- 68120-56-9, 104013-25-4, 53207-29-7
1-(4-iodophenyl)ethanol
- 13329-40-3
4-Iodoacetophenone
| Conditions | Yield |
|---|---|
| With silica-supported Jones reagent In dichloromethane for 0.00269444h; | 99.6% |
| With 1,10-Phenanthroline; iron(III)-acetylacetonate; potassium carbonate In toluene for 48h; Reflux; Green chemistry; | 94% |
| With [bis({2‐[bis(propan‐2‐yl)phosphanyl]ethyl})amine](borohydride)(carbonyl)(hydride)iron(II) In toluene at 120℃; for 12h; Glovebox; Schlenk technique; Inert atmosphere; | 94% |
- 766-99-4
1-ethynyl-4-iodobenzene
- 13329-40-3
4-Iodoacetophenone
| Conditions | Yield |
|---|---|
| With tetrakis(p-sulfonatophenyl)porphyrin cobalt(III) trisodium salt hexahydrate; water; bis(trifluoromethanesulfonyl)amide In methanol at 80℃; for 12h; Sealed tube; | 97% |
- 99-92-3
4-Aminoacetophenone
- 13329-40-3
4-Iodoacetophenone
| Conditions | Yield |
|---|---|
| Stage #1: p-aminobenzophenone With hydrogenchloride In water at 0 - 5℃; for 0.166667h; Stage #2: With 1-methyl-3-(2-[2-(1-methyl-1H-imidazol-3-ium-3-yl)ethyloxy]ethyl)-1H-imidazol-3-ium dinitrite In water for 0.166667h; Stage #3: With potassium iodide In water at 20℃; for 0.166667h; Ionic liquid; | 95% |
| With toluene-4-sulfonic acid; sodium iodide In water; acetonitrile at 10 - 20℃; for 2h; Inert atmosphere; | 94% |
| With N-iodo-succinimide; sodium nitrite In N,N-dimethyl-formamide at 20℃; for 4h; Reagent/catalyst; Temperature; Solvent; | 92% |
| Conditions | Yield |
|---|---|
| With sulfonic acid resin (H+ form, Bio-Rad AG 50W-12); sodium iodide In acetonitrile at 75℃; for 0.133333h; | A 95% B n/a |
- 85972-28-7
1-(3,4-Diiodocyclohexa-1,3-dienyl)ethanone
- 13329-40-3
4-Iodoacetophenone
| Conditions | Yield |
|---|---|
| With 1,8-diazabicyclo[5.4.0]undec-7-ene | 95% |
- 22021-09-6
1,2,2-triphenyl-1-iodoethylene
- 13329-40-3
4-Iodoacetophenone
| Conditions | Yield |
|---|---|
| With thallium(I) acetate; cesium fluoride; bis(dibenzylideneacetone)-palladium(0) In toluene; acetonitrile at 90℃; for 8h; | 95% |
- 109613-00-5
4-acetophenyl triflate
- 13329-40-3
4-Iodoacetophenone
| Conditions | Yield |
|---|---|
| With [Cp*Ru(CH3CN)3]OTf; sodium iodide at 120℃; for 12h; Inert atmosphere; | 95% |
| With iodine; lithium fluoride; sodium iodide In acetonitrile at 25℃; for 24h; Inert atmosphere; UV-irradiation; Schlenk technique; | 20% |
| Multi-step reaction with 2 steps 1: KOAc / PdCl2(dppf) / dimethylsulfoxide / 3 h / 80 °C 2: 30 percent / aq. NaI; chloramine-T / tetrahydrofuran / 6 h View Scheme |
| Conditions | Yield |
|---|---|
| With cation exchange resin BioRad AG 50W-X12 (H+); sodium iodide In acetonitrile at 75℃; Product distribution; further solvent: THF, DMSO; | A 94% B 6% |
- 99-90-1
para-bromoacetophenone
- 13329-40-3
4-Iodoacetophenone
| Conditions | Yield |
|---|---|
| With copper(I) oxide; L-proline; potassium iodide In ethanol at 110℃; for 30h; Schlenk technique; Inert atmosphere; Sealed tube; | 92% |
| With tributylphosphine; potassium iodide; nickel dibromide In N,N,N,N,N,N-hexamethylphosphoric triamide; N,N-dimethyl-formamide at 50℃; for 1.5h; | 66% |
| With N,N,N,N,N,N-hexamethylphosphoric triamide; copper(l) iodide; potassium iodide at 150 - 160℃; for 5h; | 60% |
- 86452-55-3
1-(p-acetophenyl)-3,3-diethyl-1-triazene
- 13329-40-3
4-Iodoacetophenone
| Conditions | Yield |
|---|---|
| With chloro-trimethyl-silane; sodium iodide In acetonitrile at 60℃; for 0.0833333h; | 92% |
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Specification
The Ethanone,1-(4-iodophenyl)-, with CAS registry number 13329-40-3, belongs to the following product categories: (1)Aromatic Acetophenones & Derivatives (substituted); (2)API intermediates; (3)Adehydes, Acetals & Ketones; (4)Iodine Compounds; (5)C7 to C8; (6)Carbonyl Compounds; (7)Ketones. It has the systematic name of 1-(4-iodophenyl)ethanone. This chemical is a kind of pale brown to brown crystalline powder.
Physical properties of Ethanone,1-(4-iodophenyl)-: (1)ACD/LogP: 2.87; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.87; (4)ACD/LogD (pH 7.4): 2.87; (5)ACD/BCF (pH 5.5): 88.69; (6)ACD/BCF (pH 7.4): 88.69; (7)ACD/KOC (pH 5.5): 862.81; (8)ACD/KOC (pH 7.4): 862.81; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.603; (14)Molar Refractivity: 49.18 cm3; (15)Molar Volume: 143 cm3; (16)Polarizability: 19.49×10-24cm3; (17)Surface Tension: 43.8 dyne/cm; (18)Enthalpy of Vaporization: 51.86 kJ/mol; (19)Vapour Pressure: 0.0039 mmHg at 25°C.
Uses of Ethanone,1-(4-iodophenyl)-: it can be used to produce 4,4'-Diacetyl-biphenyl. This reaction will need reagent triethylamine, t-butylmethylbenzyl sulfide, phenyl halide and solvent dimethylformamide. The reaction time is 24 hour(s) with reaction temperature of 130 ℃. The yield is about 82%.
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When you are using this chemical, please be cautious about it as the following:
The Ethanone,1-(4-iodophenyl)- irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1ccc(I)cc1)C
(2)InChI: InChI=1/C8H7IO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,1H3
(3)InChIKey: JZJWCDQGIPQBAO-UHFFFAOYAH
(4)Std. InChI: InChI=1S/C8H7IO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,1H3
(5)Std. InChIKey: JZJWCDQGIPQBAO-UHFFFAOYSA-N