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| CAS No.: | 7298-89-7 |
|---|---|
| Name: | 1,1-DIMETHYL-4-CHLORO-3,5-CYCLOHEXANEDIONE |
| Molecular Structure: | |
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|
|
| Formula: | C8H11ClO2 |
| Molecular Weight: | 174.627 |
| Synonyms: | Monochlorodimedone;2-chloro-5,5-dimethyl-cyclohexane-1,3-dione;1,3-Cyclohexanedione, 2-chloro-5,5-dimethyl-;2-Chlorodimedone;Monochlorodimedon; |
| Density: | 1.17g/cm3 |
| Melting Point: | 161-164 °C |
| Boiling Point: | 285.4 °C at 760 mmHg |
| Flash Point: | 119 °C |
| Solubility: | Insoluble in water. |
| Safety: | 22-24/25 |
| PSA: | 34.14000 |
| LogP: | 1.55200 |
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- 90221-55-92-bromo-5-methylbenzaldehyde
- 885590-99-82,3-DIFLUORO-4-IODOBENZALDEHYDE
| Conditions | Yield |
|---|---|
| With boron trifluoride diethyl etherate In dichloromethane | 95% |
| With N-chloro-succinimide; toluene-4-sulfonic acid In dichloromethane at 0 - 20℃; | 91% |
| With N-chloro-succinimide In various solvent(s) at 20℃; for 0.5h; | 86% |
- 126-81-8
dimedone
A
- 7298-86-4
2,2-dichloro-5,5-dimethylcyclohexane-1,3-dione
B
- 7298-89-7
2-chloro-5,5-dimethyl-1,3-cyclohexanedione
| Conditions | Yield |
|---|---|
| With zinc chloride diethyl ether; iron(III)porphyrinate In dichloromethane for 0.5h; | A 20% B 74% |
| With sulfuryl dichloride In benzene at 25℃; for 18h; | A 66% B 26% |
| With potassium bromate; hydrogenchloride In N,N-dimethyl-formamide at 20℃; for 12h; | A 10% B 40% |
| With sodium hypochlorite; iron(III)porphyrinate; triethylbenzylammonium hypochlorite; acetic acid In dichloromethane for 0.5h; Product distribution; various iron(III)porphyrinate adducts, Lewis acids, various products and yields; |
- 67-56-1
methanol
- 75-09-2
dichloromethane
- 1807-68-7
diazodimedone
A
- 7298-89-7
2-chloro-5,5-dimethyl-1,3-cyclohexanedione
| Conditions | Yield |
|---|---|
| dirhodium tetraacetate at 18 - 20℃; for 2h; | A 65% B 10% C 6% |
| Conditions | Yield |
|---|---|
| With dirhodium tetraacetate; dichloromethane; saccharin at 0 - 20℃; | 61% |
- 126-81-8
dimedone
A
- 3359-52-2
bis(4,4-dimethyl-2,6-dioxo-1-cyclohexyl) sulfide
B
- 7298-89-7
2-chloro-5,5-dimethyl-1,3-cyclohexanedione
| Conditions | Yield |
|---|---|
| With SCl In benzene at 25℃; for 18h; | A 5% B 48% |
| Conditions | Yield |
|---|---|
| With 1H-imidazole; citrate-phosphate buffer; Mn-meso-tetrakis(3,5-disulphonatomesityl)porphyrinato; polyvinylpyridinium polymer (MnTMPS/PVP); dihydrogen peroxide; sodium chloride In water; acetonitrile for 1h; Product distribution; Ambient temperature; other reaction partner systems; | A 9% B 26% |
- 7298-86-4
2,2-dichloro-5,5-dimethylcyclohexane-1,3-dione
- 7298-89-7
2-chloro-5,5-dimethyl-1,3-cyclohexanedione
| Conditions | Yield |
|---|---|
| With acid aqueous solution; potassium iodide | |
| With hydrogenchloride; tin(ll) chloride | |
| With sodium acetate In acetic acid Heating; | |
| Multi-step reaction with 2 steps 1: HCl / dimethylformamide / 0.08 h / 160 - 165 °C 2: NaOAc / acetic acid / Heating View Scheme |
- 7298-87-5
2-bromo-2-chloro-5,5-dimethylcyclohexane-1,3-dione
- 7298-89-7
2-chloro-5,5-dimethyl-1,3-cyclohexanedione
| Conditions | Yield |
|---|---|
| With potassium hydroxide; urea |
- 17554-71-1
2,4-dichloro-5,5-dimethyl-cyclohexane-1,3-dione
- 7298-89-7
2-chloro-5,5-dimethyl-1,3-cyclohexanedione
| Conditions | Yield |
|---|---|
| With sodium acetate In acetic acid Heating; |
- 126-81-8
dimedone
A
- 17530-69-7
3-chloro-5,5-dimethylcyclohex-2-en-1-one
B
- 56995-07-4
4',4',6,6-tetramethyl-6,7-dihydro-2'H,6'H-spiro[1,3-benzoxathiol-2,1'-cyclohexan]-2',4,6'(5H)-trion
C
- 7298-89-7
2-chloro-5,5-dimethyl-1,3-cyclohexanedione
| Conditions | Yield |
|---|---|
| With thionyl chloride In benzene Product distribution; Ambient temperature; investigation of effect of reaction times on product distribution; |
- Total:14 Page 1 of 1 1
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Specification
The Chlorodimedone, with the CAS registry number 7298-89-7, is also known as 1,3-Cyclohexanedione, 2-chloro-5,5-dimethyl-. This chemical's molecular formula is C8H11ClO2 and molecular weight is 174.62. What's more, its systematic name is 2-Chloro-5,5-dimethylcyclohexane-1,3-dione.
Physical properties of Chlorodimedone are: (1)ACD/LogP: 0.41; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.4; (4)ACD/LogD (pH 7.4): -2.07; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 34.14 Å2; (13)Index of Refraction: 1.476; (14)Molar Refractivity: 42.08 cm3; (15)Molar Volume: 149.1 cm3; (16)Polarizability: 16.68×10-24cm3; (17)Surface Tension: 35.5 dyne/cm; (18)Density: 1.17 g/cm3; (19)Flash Point: 119 °C; (20)Enthalpy of Vaporization: 52.44 kJ/mol; (21)Boiling Point: 285.4 °C at 760 mmHg; (22)Vapour Pressure: 0.00281 mmHg at 25°.
Preparation: this chemical can be prepared by 5,5-Dimethyl-cyclohexane-1,3-dione at the ambient temperature. This reaction will need reagent KIO3 and ClSiMe3 and solvent dimethylformamide with the reaction time of 6 hours. The yield is about 82%.
Uses of Chlorodimedone: it can be used to produce 2-Acetoxy-6-hydroxy-4,4-dimethyl-2,5-cyclohexadien-1-one. It will need reagent NaH and solvent dimethylformamide. The yield is about 79%.
When you are using this chemical, please be cautious about it as the following:
Do not breathe dust and avoid contact with skin and eyes.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C1C(Cl)C(=O)CC(C)(C)C1
(2)Std. InChI: InChI=1S/C8H11ClO2/c1-8(2)3-5(10)7(9)6(11)4-8/h7H,3-4H2,1-2H3
(3)Std. InChIKey: VOBIHUAWDXUCPH-UHFFFAOYSA-N