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Cas Database |
| Name |
6-Ethynyl-4,4-dimethylthiochroman |
EINECS | N/A |
| CAS No. | 118292-06-1 | Density | 1.095 g/cm3 |
| PSA | 25.30000 | LogP | 3.44130 |
| Solubility | N/A | Melting Point |
69-72 °C |
| Formula | C13H14S | Boiling Point | 299.19 °C at 760 mmHg |
| Molecular Weight | 202.32 | Flash Point | 127.846 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
4,4-Dimethyl-6-ethynylthiochroman;6-Ethynyl-4,4-dimethyl-1,2,3,4-tetrahydro[1]benzthiothiopyran; |
Article Data | 12 |
6-Ethynyl-4,4-dimethylthiochroman Synthetic route
- 1187617-88-4
6-(1,1-dichloroethyl)-4,4-dimethylthiochroman
- 118292-06-1
(4,4-dimethylthiochroman-6-yl)acetylene
| Conditions | Yield |
|---|---|
| With n-butyllithium In tetrahydrofuran; hexane at -5 - 35℃; Product distribution / selectivity; | 90% |
- 118292-06-1
(4,4-dimethylthiochroman-6-yl)acetylene
| Conditions | Yield |
|---|---|
| With sodium hydroxide In 1,4-dioxane; water at 80 - 90℃; for 2h; Vilsmeier Hack reaction; | 87.68% |
| With sodium hydroxide In 1,4-dioxane; water at 80 - 90℃; for 2h; | 87.68% |
| With sodium hydroxide In 1,4-dioxane; water at 80 - 90℃; for 2h; | 87.68% |
- 864841-55-4
4,4-dimethyl-6-ethynylthiochromane S-oxide
- 118292-06-1
(4,4-dimethylthiochroman-6-yl)acetylene
| Conditions | Yield |
|---|---|
| With N,N-dimethyl-formamide; phosphorus trichloride at -20℃; for 1h; | 85% |
| With phosphorus trichloride In N,N-dimethyl-formamide at -20℃; for 1h; | 85% |
- 118292-06-1
(4,4-dimethylthiochroman-6-yl)acetylene
| Conditions | Yield |
|---|---|
| Stage #1: C13H18N2S With iodine; triethylamine In tetrahydrofuran at 20℃; for 2h; Stage #2: With potassium hydroxide In ethanol for 8h; Heating / reflux; |
- 814-49-3
diethyl chlorophosphate
- 88579-23-1
3,4-dihydro-4,4-dimethyl-2H-1-benzothiopyran-6-yl methyl ketone
- 118292-06-1
(4,4-dimethylthiochroman-6-yl)acetylene
| Conditions | Yield |
|---|---|
| With n-butyllithium; diisopropylamine; lithium diisopropyl amide In tetrahydrofuran; hexane; water; ethyl acetate | |
| With n-butyllithium; diisopropylamine; lithium diisopropyl amide In tetrahydrofuran; hexane; water; ethyl acetate |
- 118292-06-1
(4,4-dimethylthiochroman-6-yl)acetylene
| Conditions | Yield |
|---|---|
| With n-butyllithium In tetrahydrofuran; hexane |
- 814-49-3
diethyl chlorophosphate
- 88579-23-1
3,4-dihydro-4,4-dimethyl-2H-1-benzothiopyran-6-yl methyl ketone
- 118292-06-1
(4,4-dimethylthiochroman-6-yl)acetylene
| Conditions | Yield |
|---|---|
| With n-butyllithium; diisopropylamine; lithium diisopropyl amide In tetrahydrofuran; hexane | |
| With n-butyllithium; diisopropylamine; lithium diisopropyl amide In tetrahydrofuran; hexane |
- 118292-06-1
(4,4-dimethylthiochroman-6-yl)acetylene
- 57362-77-3
ethyl 4-iodo-3-nitrobenzoate
| Conditions | Yield |
|---|---|
| With bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; triethylamine In N,N-dimethyl-formamide at 70℃; for 8h; Inert atmosphere; | 97% |
- 118292-06-1
(4,4-dimethylthiochroman-6-yl)acetylene
| Conditions | Yield |
|---|---|
| With bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; triethylamine In N,N-dimethyl-formamide at 80℃; for 8h; Inert atmosphere; | 95% |
- 118292-06-1
(4,4-dimethylthiochroman-6-yl)acetylene
- 2622-74-4
2-(4-bromophenyl)-1H-benzimidazole
- 1038865-98-3
C26H22N2S
| Conditions | Yield |
|---|---|
| With copper(l) iodide; triethylamine; triphenylphosphine; palladium dichloride In dimethyl sulfoxide at 90℃; Sonogashira coupling; | 90% |
6-Ethynyl-4,4-dimethylthiochroman Chemical Properties
Empirical Formula of 6-Ethynyl-4,4-dimethylthiochroman (CAS NO.118292-06-1): C13H14S
Molecular Weight: 202.3153
Nominal Mass: 202 Da
Average Mass: 202.3153 Da
Monoisotopic Mass: 202.08162 Da
Index of Refraction: 1.597
Molar Refractivity: 62.935 cm3
Molar Volume: 184.789 cm3
Surface Tension: 45.195 dyne/cm
Density: 1.095 g/cm3
Flash Point: 127.846 °C
Enthalpy of Vaporization: 51.76 kJ/mol
Boiling Point: 299.19 °C at 760 mmHg
Vapour Pressure: 0.002 mmHg at 25 °C
Melting point: 69-72 °C
Structure of 6-Ethynyl-4,4-dimethylthiochroman (CAS NO.118292-06-1):
IUPAC Name: 4-(1-Ethoxyethenyl)-3,3,5,5-tetramethylcyclohexan-1-one
Canonical SMILES: CCOC(=C)C1C(CC(=O)CC1(C)C)(C)C
InChI: InChI=1S/C14H24O2/c1-7-16-10(2)12-13(3,4)8-11(15)9-14(12,5)6/h12H,2,7-9H2,1,3-6H3
InChIKey: YLNYLLVKHRZLGO-UHFFFAOYSA-N
6-Ethynyl-4,4-dimethylthiochroman Specification
6-Ethynyl-4,4-dimethylthiochroman , its cas register number is 118292-06-1. It also can be called 4,4-Dimethyl-6-ethynylthiochroman ; 6-Ethynyl-3,4-dihydro-4,4-dimethyl-2H-1-benzothiopyran ; and Kephalis .
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