CAS No.13329-40-3,4'-Iodoacetophenone Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	13329-40-3
Name:	4'-Iodoacetophenone
Article Data:	85

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
Risk Codes:	36/37/38
Safety:	26-37/39-24/25
PSA:	17.07000
LogP:	2.49380

Synthetic route

: 68120-56-9, 104013-25-4, 53207-29-7
1-(4-iodophenyl)ethanol

: 13329-40-3
4-Iodoacetophenone

Conditions

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

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

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%

: 86452-55-3
1-(p-acetophenyl)-3,3-diethyl-1-triazene

A: 13329-40-3
4-Iodoacetophenone

B: 71-43-2
benzene

Conditions

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

Conditions	Yield
With 1,8-diazabicyclo[5.4.0]undec-7-ene	95%

: 22021-09-6
1,2,2-triphenyl-1-iodoethylene

: 4,5-dimethoxy-2-(trimethylsilyl)phenyl trifluoromethanesulfonate

: 13329-40-3
4-Iodoacetophenone

Conditions

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

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

: 86452-55-3
1-(p-acetophenyl)-3,3-diethyl-1-triazene

A: 13329-40-3
4-Iodoacetophenone

B: 98-86-2
acetophenone

Conditions

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

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

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%.

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