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| CAS No.: | 134-84-9 |
|---|---|
| Name: | 4-Methylbenzophenone |
| Article Data: | 672 |
| Molecular Structure: | |
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| Formula: | C14H12O |
| Molecular Weight: | 196.249 |
| Synonyms: | p-Methylbenzophenone;4-Methyl benzophenone;Benzophenone, 4-methyl-;Phenyl p-tolyl ketone;Methanone, (4-methylphenyl)phenyl-;p-Benzophenone, methyl-;cyclohexyl-(4-methylphenyl)methanone;(4-methylphenyl)-phenyl-methanone;p-Benzoyltoluene;Photoinitiator-4MBP;phenyl(p-tolyl)methanone; |
| EINECS: | 205-159-1 |
| Density: | 1.067 g/cm3 |
| Melting Point: | 56.5-57 ºC |
| Boiling Point: | 328.1 ºC at 760 mmHg |
| Flash Point: | 141 ºC |
| Solubility: | Insoluble in water. |
| Appearance: | white to slightly yellow powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 22-36/37/38 |
| Safety: | 24/25-36-26 |
| PSA: | 17.07000 |
| LogP: | 3.22600 |
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| Conditions | Yield |
|---|---|
| With diisopropyl-carbodiimide In toluene at 120℃; for 24h; Inert atmosphere; Sealed tube; | 100% |
| With iodic acid In N,N-dimethyl-formamide at 60℃; for 2h; Reagent/catalyst; Temperature; Inert atmosphere; | 99% |
| With nickel(II) triflate; cyclohexanone; 1,2-bis-(dicyclohexylphosphino)ethane In toluene at 110℃; for 12h; Schlenk technique; | 97% |
- 76312-48-6
2-phenyl-2-p-tolyl-[1,3]dithiolane
- 134-84-9
4-Methylbenzophenone
| Conditions | Yield |
|---|---|
| With trichloroisocyanuric acid; silver nitrate In water; acetonitrile Ambient temperature; | 100% |
| With trimethylsilyl iodide; dimethyl sulfoxide In tetrachloromethane at 75 - 80℃; for 6h; | 96% |
| With 2,4,6-triphenylpyrilium perchlorate; oxygen In acetonitrile for 1h; Irradiation; | 92% |
- 89568-79-6
2-(4-methylphenyl)-2-phenyl-1,3-dithiane
- 134-84-9
4-Methylbenzophenone
| Conditions | Yield |
|---|---|
| With antimonypentachloride In dichloromethane at 0℃; for 0.166667h; | 100% |
| With 2,4,6-triphenylpyrilium perchlorate; oxygen In acetonitrile for 2.5h; Irradiation; | 95% |
| With 2,4,6-triphenylpyrilium perchlorate; oxygen In acetonitrile for 2.5h; Product distribution; Irradiation; diff. reagent; diff. time; further 1,3-dithianes and 1,3-dithiolanes; | 95% |
| Stage #1: 2-(4-methylphenyl)-2-phenyl-1,3-dithiane With chloro-trimethyl-silane; sodium iodide In acetonitrile at 60℃; for 48h; Stage #2: With water In acetonitrile for 0.0833333h; | 54% |
| Conditions | Yield |
|---|---|
| With tetrakis(triphenylphosphine)palladium dichloride In benzene at 85℃; for 3h; | 100% |
| Conditions | Yield |
|---|---|
| With zinc at 71 - 73℃; for 0.00555556h; Friedel-Crafts acylation; microwave irradiation; | 99% |
| With copper(II) ferrite In neat (no solvent) at 80℃; for 18h; Friedel-Crafts Acylation; | 98% |
| With polystyrene supported aluminium triflate at 20℃; for 1.2h; Friedel-Crafts acylation; Neat (no solvent); regioselective reaction; | 96% |
| Conditions | Yield |
|---|---|
| With tetrakis(triphenylphosphine) palladium(0); water; N-ethoxycarbonyl-2-ethoxy-1,2-dihydroquinoline In N,N-dimethyl-formamide at 60℃; for 15h; Inert atmosphere; | 99% |
| With P(p-CH3OC6H4)3; water; dimethyl dicarbonate; palladium diacetate In tetrahydrofuran at 50℃; for 16h; | 87% |
| Conditions | Yield |
|---|---|
| With potassium phosphate; tris-(dibenzylideneacetone)dipalladium(0); 3-(dicyclohexylphosphino)-2-(2,6-dimethoxyphenyl)-1-methyl-1H-indole In 1,4-dioxane at 100℃; for 6h; Suzuki-Miyaura Coupling; Schlenk technique; Sealed tube; Inert atmosphere; | 99% |
| Conditions | Yield |
|---|---|
| With oxygen at 110℃; for 8h; Schlenk technique; Green chemistry; | 98% |
| With oxygen at 110℃; for 8h; Sealed tube; | 97.8% |
| With 3-chloro-benzenecarboperoxoic acid In dichloromethane at -78 - 20℃; for 1.83333h; Inert atmosphere; | 87% |
| Conditions | Yield |
|---|---|
| With [Pd(η(5)-C5H5)Fe(η(5)-C5H3-C(CH3)=N-C6H4-4-CH3)Cl(P(C6H5)3)]; potassium carbonate In 1,4-dioxane at 110℃; for 12h; Inert atmosphere; | 98% |
| With PEG200; sodium carbonate; palladium diacetate at 60℃; for 2h; Suzuki reaction; | 97% |
| With sodium dodecyl-sulfate; potassium carbonate; palladium dichloride In water at 60℃; for 6h; | 88% |
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iodobenzene
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carbon monoxide
- 5720-05-8
4-methylphenylboronic acid
- 134-84-9
4-Methylbenzophenone
| Conditions | Yield |
|---|---|
| With (3aS,7aS)-1,3-di-o-tolyl-octahydro-benzoimidazole-2-thione; palladium diacetate In tetrahydrofuran at 50℃; for 10h; Suzuki reaction; | 98% |
| With tris-(dibenzylideneacetone)dipalladium(0); potassium carbonate In methoxybenzene at 100℃; under 760.051 Torr; for 20h; Suzuki carbonylative coupling; chemoselective reaction; | 98% |
| With palladium diacetate; sodium carbonate In water at 100℃; under 760.051 Torr; for 7h; Suzuki Coupling; Sealed tube; Autoclave; Green chemistry; | 90% |
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Standards and Recommendations
Specification
The 4-Methyl benzophenone, with its CAS registry number 134-84-9, has the IUPAC name of (4-methylphenyl)-phenylmethanone. For being a kind of white to beige crystalline powder or crystals, its product categories are including Aromatic Benzophenones & Derivatives (substituted); Benzophenone; Organic Photoinitiators; Polymerization Initiators. As to its usage, it can be used as UV absorber and pharmaceutical intermediates.
The physical properties of this chemical are as below: (1)ACD/LogP: 3.64; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.64; (4)ACD/LogD (pH 7.4): 3.64; (5)ACD/BCF (pH 5.5): 343.92; (6)ACD/BCF (pH 7.4): 343.92; (7)ACD/KOC (pH 5.5): 2276.15; (8)ACD/KOC (pH 7.4): 2276.15; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 17.07 ; (13)Index of Refraction: 1.576; (14)Molar Refractivity: 60.87 cm3; (15)Molar Volume: 183.8 cm3; (16)Polarizability: 24.13×10-24 cm3; (17)Surface Tension: 40.7 dyne/cm; (18)Density: 1.067 g/cm3; (19)Flash Point: 141 °C; (20)Enthalpy of Vaporization: 57.05 kJ/mol; (21)Boiling Point: 328.1 °C at 760 mmHg; (22)Vapour Pressure: 0.000194 mmHg at 25°C; (23)Exact Mass: 196.088815; (24)MonoIsotopic Mass: 196.088815; (25)Topological Polar Surface Area: 17.1; (26)Heavy Atom Count: 15; (27)Complexity: 207.
Use of this chemical: 4-Methyl benzophenone could react to produce 1-benzyl-4-methyl-benzene. This reaction could happen in the presence of the reagent of zinc dust.
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Production method of this chemical: phenyl-p-tolyl-methanethione could react to produce 4-Methyl benzophenone. This reaction could happen in the presence of the reagent of clayfen, and it needs the reaction time of 90 s in the condition of microwave irradiation.
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When you are dealing with this chemical, you should be very careful. For being a kind of irritant which may cause inflammation to the skin or other mucous membranes, it is irritating to eyes, respiratory system and skin and it will be dangerous to our body if swallowed. Therefore, you should wear suitable protective clothing and avoid contacting with skin and eyes. If in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: CC1=CC=C(C=C1)C(=O)C2=CC=CC=C2
(2)InChI: InChI=1S/C14H12O/c1-11-7-9-13(10-8-11)14(15)12-5-3-2-4-6-12/h2-10H,1H3
(3)InChIKey: WXPWZZHELZEVPO-UHFFFAOYSA-N
Below are the toxicity information of this chemical:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 250mg/kg (250mg/kg) | National Technical Information Service. Vol. AD277-689, |