2,5-Cyclohexadien-1-one,4-methyl-4-(trichloromethyl)- supplier

Name
4-METHYL-4-TRICHLOROMETHYL-2,5-CYCLOHEXADIEN-1-ONE)
EINECS
CAS No. 3274-12-2
Article Data12
CAS DataBase
Density 1.419 g/cm³
Solubility
Melting Point 103-104℃ (ligroine )
Formula C₈H₇Cl₃O
Boiling Point 289 °C at 760 mmHg
Molecular Weight 225.502
Flash Point 120.6 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 4-Methyl-4-(trichloromethyl)-2,5-cyclohexadienone;4-Methyl-4-trichloromethyl-2,5-cyclohexadien-1-one;NSC 407523;
PSA 17.07000
LogP 3.05800

Synthetic route

: 56-23-5
tetrachloromethane

: 106-44-5
p-cresol

: 3274-12-2
4-methyl-4-(trichloromethyl)cyclohexa-2,5-dien-1-one

Conditions

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℃;

: 56-23-5
tetrachloromethane

: 106-44-5
p-cresol

A: 3274-12-2
4-methyl-4-(trichloromethyl)cyclohexa-2,5-dien-1-one

B: 95258-01-8
4-chloro-5-methyl-2,4,6-cycloheptatrien-1-one

Conditions

Conditions	Yield
With aluminium trichloride Heating;	A 12% B 0.007 g

...Expand

: 56-23-5
tetrachloromethane

: 7446-70-0
aluminium trichloride

: 106-44-5
p-cresol

: 3274-12-2
4-methyl-4-(trichloromethyl)cyclohexa-2,5-dien-1-one

...Expand

: 3274-12-2
4-methyl-4-(trichloromethyl)cyclohexa-2,5-dien-1-one

: 81294-21-5
4-methyl-4-trichloromethyl-2,5-cyclohexadien-1-one oxime

Conditions

Conditions	Yield
With hydroxylamine hydrochloride In pyridine; ethanol at 85℃; for 5h;	94%
With ethanol; hydroxylamine hydrochloride; water Behandeln mit Natronlauge;

: 3274-12-2
4-methyl-4-(trichloromethyl)cyclohexa-2,5-dien-1-one

: 104-94-9
4-methoxy-aniline

A: 39253-43-5
N-(4-methylphenyl)-4-methoxyaniline

B: 129332-85-0
(4-Methoxy-phenyl)-(4-methyl-4-trichloromethyl-cyclohexa-2,5-dienylidene)-amine

Conditions

Conditions	Yield
With toluene-4-sulfonic acid In toluene Heating; 24-28 h;	A 4% B 87%

...Expand

: 3274-12-2
4-methyl-4-(trichloromethyl)cyclohexa-2,5-dien-1-one

: 62-53-3
aniline

A: 620-84-8
4-methyldiphenylamine

B: 51590-71-7
1-Phenylimino-4-methyl-4-trichloromethyl-2,5-cyclohexadiene

Conditions

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%

...Expand

: bis(ethylene)rhodium(I) chloride dimer

: 3274-12-2
4-methyl-4-(trichloromethyl)cyclohexa-2,5-dien-1-one

: 186820-98-4
(C8H7Cl3O)2Rh2Cl2

Conditions

Conditions	Yield
In dichloromethane stirring (3 h, 20°C); evapn., washing (Et2O), drying (vac.); elem. anal.;	80%

: 3274-12-2
4-methyl-4-(trichloromethyl)cyclohexa-2,5-dien-1-one

: 540-37-4
p-aminoiodobenzene

: 129332-88-3
(4-Iodo-phenyl)-(4-methyl-4-trichloromethyl-cyclohexa-2,5-dienylidene)-amine

Conditions

Conditions	Yield
With toluene-4-sulfonic acid In toluene Heating; 24-28 h;	78%

: 3274-12-2
4-methyl-4-(trichloromethyl)cyclohexa-2,5-dien-1-one

: 542-92-7
cyclopenta-1,3-diene

: 185307-47-5
1-cyclopentadienylidene-4-methyl-4-trichloromethylcyclohexa-2,5-diene

Conditions

Conditions	Yield
With pyrrolidine In methanol at 20℃; for 1.5h; Condensation;	78%

: 3274-12-2
4-methyl-4-(trichloromethyl)cyclohexa-2,5-dien-1-one

: 23719-80-4
cyclopropylmagnesium bromide

: C11H13Cl3O

Conditions

Conditions	Yield
Grignard Reaction;	75%

: 3274-12-2
4-methyl-4-(trichloromethyl)cyclohexa-2,5-dien-1-one

: 95258-01-8
4-chloro-5-methyl-2,4,6-cycloheptatrien-1-one

Conditions

Conditions	Yield
With tetrakis(triphenylphosphine) palladium(0) In benzene at 20℃; for 24h;	65%

: 3274-12-2
4-methyl-4-(trichloromethyl)cyclohexa-2,5-dien-1-one

: 3282-99-3
1,1-bis-(4-aminophenyl)cyclohexane

A: 131822-52-1
1-<4-<1-(4'-p-Toluidinophenyl)cyclohexyl>imino>-4-methyl-4-trichloromethyl-2,5-cyclohexadiene

B: 129332-89-4
C34H32Cl6N2

Conditions

Conditions	Yield
With toluene-4-sulfonic acid In toluene Heating; 24-28 h;	A 12% B 60%

...Expand

: 3274-12-2
4-methyl-4-(trichloromethyl)cyclohexa-2,5-dien-1-one

: 2835-98-5
2-Hydroxy-4-methylanilin

A: 5-methyl-2-(p-tolylamino)phenol

B: 5-methyl-2-(4-methyl-4-trichloromethylcyclohexa-2,5-dienylideneamino)phenol

Conditions

Conditions	Yield
With sodium sulfate In toluene for 2.5h; Heating;	A 0.9% B 34.8%

...Expand

: 56-23-5
tetrachloromethane

: 3274-12-2
4-methyl-4-(trichloromethyl)cyclohexa-2,5-dien-1-one

: 128729-12-4
2-Chloro-4,5-dimethyl-4-trichloromethyl-2,5-cyclohexadiene-1-one

Conditions

Conditions	Yield
With aluminium trichloride at 60 - 65℃; for 2h;	30%

: 3274-12-2
4-methyl-4-(trichloromethyl)cyclohexa-2,5-dien-1-one

: 3,3-dichloro-3a,4'-dimethyl-4'-trichloromethyl-2,3,3a,6,7,8-hexahydrospiro(benzofuran-2,1'-cyclohexa-2',5'-dien)-6-one

Conditions

Conditions	Yield
With n-butyllithium In tetrahydrofuran; hexane at -60 - 0℃;	24%

: 3274-12-2
4-methyl-4-(trichloromethyl)cyclohexa-2,5-dien-1-one

: 126-81-8
dimedone

: 117780-33-3
4,4-dimethyl-1-(4-trichloromethyl-4-methylcyclohexa-2,5-dienylidene)cyclohexane-2,6-dione

Conditions

Conditions	Yield
With piperidine In ethanol for 24h; Heating;	7%

: 75-15-0
carbon disulfide

: 3274-12-2
4-methyl-4-(trichloromethyl)cyclohexa-2,5-dien-1-one

: 861316-50-9
2,3,5,6-tetrachloro-4-methyl-4-trichloromethyl-cyclohexanone

Conditions

Conditions	Yield
beim Chlorieren im Sonnenlicht;

: 917-64-6
methyl magnesium iodide

: 3274-12-2
4-methyl-4-(trichloromethyl)cyclohexa-2,5-dien-1-one

: 343855-23-2
1,4-dimethyl-4-trichloromethyl-2,5-cyclohexadien-1-ol

: 3274-12-2
4-methyl-4-(trichloromethyl)cyclohexa-2,5-dien-1-one

: 636-99-7
4-nitrophenylhydrazine hydrochloride

: 4-methyl-4-trichloromethyl-cyclohexa-2,5-dienone-(4-nitro-phenylhydrazone)

Conditions

Conditions	Yield
With ethanol

: 3274-12-2
4-methyl-4-(trichloromethyl)cyclohexa-2,5-dien-1-one

: 70277-75-7
lithium acetylide

: 102541-41-3
1-ethynyl-4-methyl-4-trichloromethyl-cyclohexa-2,5-dienol

: 3274-12-2
4-methyl-4-(trichloromethyl)cyclohexa-2,5-dien-1-one

: 36678-63-4
ethoxyethynylmagnesium bromide

: 7498-59-1
3,3,3-trichloro-2-p-tolyl-propionic acid ethyl ester

Conditions

Conditions	Yield
With benzene Behandeln des Reaktionsprodukts in Aether mit wss. H2SO4;

: 3274-12-2
4-methyl-4-(trichloromethyl)cyclohexa-2,5-dien-1-one

: phenylmagnesium bromide

: 100717-00-8
4-methyl-1-phenyl-4-trichloromethyl-cyclohexa-2,5-dienol

: 3274-12-2
4-methyl-4-(trichloromethyl)cyclohexa-2,5-dien-1-one

: 7499-07-2
4-chloro-2-methylbenzoic acid

Conditions

Conditions	Yield
With PPA
With phosphorus pentachloride Destillieren im Vakuum und Verseifen des Destillats mit Natronlauge;

: 3274-12-2
4-methyl-4-(trichloromethyl)cyclohexa-2,5-dien-1-one

: 13630-61-0
4-methyl-4-trichloromethyl-cyclohexa-2,5-dienol

Conditions

Conditions	Yield
With aluminum isopropoxide; isopropyl alcohol at 120℃;
With sodium tetrahydroborate

: 3274-12-2
4-methyl-4-(trichloromethyl)cyclohexa-2,5-dien-1-one

: 129399-22-0
2-chloro-4-methyl-4-trichloromethyl-cyclohexa-2,5-dienone

Conditions

Conditions	Yield
With tetrachloromethane; iodine; chlorine Kochen des Reaktionsprodukts mit Kaliumacetat und Eisessig;
With iodine; chlorine Irradiation;

: 3274-12-2
4-methyl-4-(trichloromethyl)cyclohexa-2,5-dien-1-one

: 91019-94-2
2,6-dibromo-4-methyl-4-trichloromethyl-cyclohexa-2,5-dienone

Conditions

Conditions	Yield
With bromine Irradiation.mit Sonnenlicht;
With bromine; iodine

: 3274-12-2
4-methyl-4-(trichloromethyl)cyclohexa-2,5-dien-1-one

: 861316-50-9
2,3,5,6-tetrachloro-4-methyl-4-trichloromethyl-cyclohexanone

Conditions

Conditions	Yield
With carbon disulfide beim Chlorieren;

: 3274-12-2
4-methyl-4-(trichloromethyl)cyclohexa-2,5-dien-1-one

: 105-36-2
ethyl bromoacetate

: 104850-09-1
(4-methyl-4-trichloromethyl-cyclohexa-2,5-dienyliden)-acetic acid ethyl ester

Conditions

Conditions	Yield
With toluene; zinc; benzene Behandeln des Reaktionsprodukts mit Ameisensaeure;

: 3274-12-2
4-methyl-4-(trichloromethyl)cyclohexa-2,5-dien-1-one

: 105-36-2
ethyl bromoacetate

: 100389-43-3
(1-hydroxy-4-methyl-4-trichloromethyl-cyclohexa-2,5-dienyl)-acetic acid ethyl ester

Conditions

Conditions	Yield
With zinc; benzene

: 67-56-1
methanol

: 3274-12-2
4-methyl-4-(trichloromethyl)cyclohexa-2,5-dien-1-one

: 20060-24-6
trans-5-Methoxy-4-<1.1-dichlor-propenyl-(2)>-cyclopenten-(2)-on

Conditions

Conditions	Yield
at 0℃; for 1h; Product distribution; Irradiation; temperature dependence investigation;
With calcium carbonate Irradiation;

: 3274-12-2
4-methyl-4-(trichloromethyl)cyclohexa-2,5-dien-1-one

: 31236-72-3
4-Methyl-4-trichlormethylcyclohex-2-en-1-on

Conditions

Conditions	Yield
With Wilkinson's catalyst; hydrogen

2,5-Cyclohexadien-1-one,4-methyl-4-(trichloromethyl)- Specification

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.

2,5-Cyclohexadien-1-one,4-methyl-4-(trichloromethyl)- can be prepared by 4-methyl-phenol and tetrachloromethane

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.

2,5-Cyclohexadien-1-one,4-methyl-4-(trichloromethyl)- can be used to produce 4-methyl-4-trichloromethyl-cyclohexa-2,5-dienone oxime

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

Product Name

4-METHYL-4-TRICHLOROMETHYL-2,5-CYCLOHEXADIEN-1-ONE)

Synthetic route

2,5-Cyclohexadien-1-one,4-methyl-4-(trichloromethyl)- Specification

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