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CAS No.: | 3274-12-2 |
---|---|
Name: | 4-METHYL-4-TRICHLOROMETHYL-2,5-CYCLOHEXADIEN-1-ONE) |
Article Data: | 12 |
Molecular Structure: | |
Formula: | C8H7Cl3O |
Molecular Weight: | 225.502 |
Synonyms: | 4-Methyl-4-(trichloromethyl)-2,5-cyclohexadienone;4-Methyl-4-trichloromethyl-2,5-cyclohexadien-1-one;NSC 407523; |
Density: | 1.419 g/cm3 |
Melting Point: | 103-104℃ (ligroine ) |
Boiling Point: | 289 °C at 760 mmHg |
Flash Point: | 120.6 °C |
PSA: | 17.07000 |
LogP: | 3.05800 |
tetrachloromethane
p-cresol
4-methyl-4-(trichloromethyl)cyclohexa-2,5-dien-1-one
Conditions | Yield |
---|---|
With aluminum (III) chloride In 1,2-dichloro-ethane at 5 - 38℃; for 2h; Solvent; Temperature; | 34% |
With aluminium trichloride In carbon disulfide at 45℃; for 2h; | 30% |
With aluminium trichloride at 100℃; |
tetrachloromethane
p-cresol
A
4-methyl-4-(trichloromethyl)cyclohexa-2,5-dien-1-one
B
4-chloro-5-methyl-2,4,6-cycloheptatrien-1-one
Conditions | Yield |
---|---|
With aluminium trichloride Heating; | A 12% B 0.007 g |
tetrachloromethane
aluminium trichloride
p-cresol
4-methyl-4-(trichloromethyl)cyclohexa-2,5-dien-1-one
4-methyl-4-(trichloromethyl)cyclohexa-2,5-dien-1-one
4-methyl-4-trichloromethyl-2,5-cyclohexadien-1-one oxime
Conditions | Yield |
---|---|
With hydroxylamine hydrochloride In pyridine; ethanol at 85℃; for 5h; | 94% |
With ethanol; hydroxylamine hydrochloride; water Behandeln mit Natronlauge; |
4-methyl-4-(trichloromethyl)cyclohexa-2,5-dien-1-one
4-methoxy-aniline
A
N-(4-methylphenyl)-4-methoxyaniline
B
(4-Methoxy-phenyl)-(4-methyl-4-trichloromethyl-cyclohexa-2,5-dienylidene)-amine
Conditions | Yield |
---|---|
With toluene-4-sulfonic acid In toluene Heating; 24-28 h; | A 4% B 87% |
4-methyl-4-(trichloromethyl)cyclohexa-2,5-dien-1-one
aniline
A
4-methyldiphenylamine
B
1-Phenylimino-4-methyl-4-trichloromethyl-2,5-cyclohexadiene
Conditions | Yield |
---|---|
With toluene-4-sulfonic acid In toluene Heating; 24-28 h; | A 12% B 86% |
With toluene-4-sulfonic acid In toluene Heating; 24-28 h, other activating reagent; other arylamines; | A 12% B 84% |
4-methyl-4-(trichloromethyl)cyclohexa-2,5-dien-1-one
(C8H7Cl3O)2Rh2Cl2
Conditions | Yield |
---|---|
In dichloromethane stirring (3 h, 20°C); evapn., washing (Et2O), drying (vac.); elem. anal.; | 80% |
4-methyl-4-(trichloromethyl)cyclohexa-2,5-dien-1-one
p-aminoiodobenzene
(4-Iodo-phenyl)-(4-methyl-4-trichloromethyl-cyclohexa-2,5-dienylidene)-amine
Conditions | Yield |
---|---|
With toluene-4-sulfonic acid In toluene Heating; 24-28 h; | 78% |
4-methyl-4-(trichloromethyl)cyclohexa-2,5-dien-1-one
cyclopenta-1,3-diene
1-cyclopentadienylidene-4-methyl-4-trichloromethylcyclohexa-2,5-diene
Conditions | Yield |
---|---|
With pyrrolidine In methanol at 20℃; for 1.5h; Condensation; | 78% |
4-methyl-4-(trichloromethyl)cyclohexa-2,5-dien-1-one
cyclopropylmagnesium bromide
Conditions | Yield |
---|---|
Grignard Reaction; | 75% |
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The 2,5-Cyclohexadien-1-one,4-methyl-4-(trichloromethyl)-, with the CAS registry number 3274-12-2, is also known as 4-Trichloromethyl-4-methyl-2,5-cyclohexadienone. This chemical's molecular formula is C8H7Cl3O and molecular weight is 225.499580. Its IUPAC name is called 4-methyl-4-(trichloromethyl)cyclohexa-2,5-dien-1-one.
Physical properties of 2,5-Cyclohexadien-1-one,4-methyl-4-(trichloromethyl)-: (1)ACD/LogP: 2.55; (2)#H bond acceptors: 1; (3)#H bond donors: 0; (4)#Freely Rotating Bonds: 0; (5)Index of Refraction: 1.548; (6)Molar Refractivity: 50.46 cm3; (7)Molar Volume: 158.8 cm3; (8)Surface Tension: 44.6 dyne/cm; (9)Density: 1.419 g/cm3; (10)Flash Point: 120.6 °C; (11)Enthalpy of Vaporization: 52.82 kJ/mol; (12)Boiling Point: 289 °C at 760 mmHg; (13)Vapour Pressure: 0.00226 mmHg at 25°C.
Preparation of 2,5-Cyclohexadien-1-one,4-methyl-4-(trichloromethyl)-: this chemical can be prepared by 4-methyl-phenol and tetrachloromethane. This reaction will need reagent aluminium chloride. The reaction temperature is 100 °C.
Uses of 2,5-Cyclohexadien-1-one,4-methyl-4-(trichloromethyl)-: it can be used to produce 4-methyl-4-trichloromethyl-cyclohexa-2,5-dienone oxime. This reaction will need reagents alcohol, water and hydroxylamine hydrochloride.
You can still convert the following datas into molecular structure:
(1)SMILES: ClC(Cl)(Cl)C/1(/C=C\C(=O)\C=C\1)C
(2)InChI: InChI=1/C8H7Cl3O/c1-7(8(9,10)11)4-2-6(12)3-5-7/h2-5H,1H3
(3)InChIKey: RCHALGLCCGJUAE-UHFFFAOYAU