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Cas Database |
| Name |
6-Methylbenzothiopyran-4(4H)-one |
EINECS | 230-114-8 |
| CAS No. | 6948-34-1 | Density | 1.2 g/cm3 |
| PSA | 42.37000 | LogP | 2.67350 |
| Solubility | N/A | Melting Point |
41-45 °C(lit.) |
| Formula | C10H10OS | Boiling Point | 326.2 °C at 760 mmHg |
| Molecular Weight | 178.255 | Flash Point | 177 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | 22-24/25 | Risk Codes | N/A |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
Thiochroman-4-one,6-methyl- (6CI,8CI);6-Methylthiochroman-4-one;NSC 55761; |
Article Data | 23 |
6-Methylbenzothiopyran-4(4H)-one Synthetic route
- 13739-35-0
3-[(4-methylphenyl)thio]propionic acid
- 6948-34-1
6-methyl-thiochroman-4-one
| Conditions | Yield |
|---|---|
| With sulfuric acid at 20℃; for 12h; | 93% |
| With PPA for 0.0166667h; microwave irradiation; | 85% |
| With sulfuric acid at 5 - 20℃; | 70% |
- 6948-34-1
6-methyl-thiochroman-4-one
| Conditions | Yield |
|---|---|
| aluminium trichloride In carbon disulfide for 3h; Ambient temperature; | 89% |
- 7664-93-9
sulfuric acid
- 13739-35-0
3-[(4-methylphenyl)thio]propionic acid
- 6948-34-1
6-methyl-thiochroman-4-one
| Conditions | Yield |
|---|---|
| at 20℃; |
- 10486-08-5
sodium p-thiocresolate
- 6948-34-1
6-methyl-thiochroman-4-one
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: 85 percent / 0.06 h / microwave irradiation 2: 85 percent / polyphosphoric acid / 0.02 h / microwave irradiation View Scheme |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: NaOH-solution 2: concentrated sulfuric acid / 20 °C View Scheme | |
| Multi-step reaction with 2 steps 1: NaOH-solution 2: concentrated sulfuric acid / 60 °C View Scheme | |
| Multi-step reaction with 2 steps 1: sodium hydroxide / Microwave irradiation 2: sulfuric acid View Scheme |
| Conditions | Yield |
|---|---|
| Stage #1: chloropropionic acid; para-thiocresol With sodium hydroxide In water Stage #2: With sulfuric acid |
- 6948-34-1
6-methyl-thiochroman-4-one
| Conditions | Yield |
|---|---|
| With formic acid; [RuCl2(hexamethylbenzene)]2; (S)-2-piperidinemethanethiol hydrochloride; triethylamine at 30℃; for 24h; Inert atmosphere; optical yield given as %ee; enantioselective reaction; | 99% |
- 6948-34-1
6-methyl-thiochroman-4-one
- 1253657-70-3
C10H12OS
| Conditions | Yield |
|---|---|
| With formic acid; [RuCl2(hexamethylbenzene)]2; (S)-2-piperidinemethanethiol hydrochloride; triethylamine at 30℃; for 24h; Inert atmosphere; optical yield given as %ee; enantioselective reaction; | 99% |
| With [ruthenium(II)(η6-1-methyl-4-isopropyl-benzene)(chloride)(μ-chloride)]2; sodium formate; chitosan In water; isopropyl alcohol at 20℃; for 46h; Green chemistry; enantioselective reaction; | n/a |
| Conditions | Yield |
|---|---|
| With potassium hydroxide In ethanol at 20℃; for 3h; | 96% |
- 6948-34-1
6-methyl-thiochroman-4-one
- 42244-87-1
6-methyl-4-oxothiochroman S-oxide
| Conditions | Yield |
|---|---|
| With dihydrogen peroxide at 70℃; for 1h; | 93% |
| With dihydrogen peroxide; acetic acid | |
| With dihydrogen peroxide; zinc dibromide In methanol; water at 20℃; for 6h; Air atmosphere; | 45 %Chromat. |
6-Methylbenzothiopyran-4(4H)-one Specification
This chemical is called 6-Methylbenzothiopyran-4(4H)-one, and it can also be named as 6-Methylthiochroman-4-one. With the molecular formula of C10H10OS, its molecular weight is 178.25. The CAS registry number of this chemical is 6948-34-1.
Other characteristics of the 6-Methylbenzothiopyran-4(4H)-one can be summarised as followings: (1)ACD/LogP: 2.72; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.72; (4)ACD/LogD (pH 7.4): 2.72; (5)ACD/BCF (pH 5.5): 69.03; (6)ACD/BCF (pH 7.4): 69.03; (7)ACD/KOC (pH 5.5): 721.07; (8)ACD/KOC (pH 7.4): 721.07; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 42.37 Å2; (13)Index of Refraction: 1.61; (14)Molar Refractivity: 51.54 cm3; (15)Molar Volume: 148.5 cm3; (16)Polarizability: 20.43×10-24cm3; (17)Surface Tension: 46.7 dyne/cm; (18)Density: 1.2 g/cm3; (19)Flash Point: 177 °C; (20)Enthalpy of Vaporization: 56.84 kJ/mol; (21)Boiling Point: 326.2 °C at 760 mmHg; (22)Vapour Pressure: 0.000219 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following: Do not breathe dust. Avoid contacting with skin and eyes.
You can still convert the following datas into molecular structure:
1.SMILES: O=C1c2c(SCC1)ccc(c2)C
2.InChI: InChI=1/C10H10OS/c1-7-2-3-10-8(6-7)9(11)4-5-12-10/h2-3,6H,4-5H2,1H3
3.InChIKey: BYWVVMGBFKFYMY-UHFFFAOYAF
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