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Cas Database |
| Name |
Thiochroman-4-one |
EINECS | 222-548-1 |
| CAS No. | 3528-17-4 | Density | 1.241 g/cm3 |
| PSA | 42.37000 | LogP | 2.36510 |
| Solubility | N/A | Melting Point |
28-30 °C(lit.) |
| Formula | C9H8OS | Boiling Point | 293.7 °C at 760 mmHg |
| Molecular Weight | 164.228 | Flash Point | 154.9 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | S24/25 | Risk Codes | N/A |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
Thiochroman-4-one(6CI,7CI,8CI);1-Thiochroman-4-one;2,3-Dihydro-4-benzothiopyranone;2,3-Dihydro-4H-1-benzothiopyran-4-one;2,3-Dihydro-4H-thiochromen-4-one;Thiachroman-4-one;Thiochromanone; |
Article Data | 41 |
Thiochroman-4-one Synthetic route
- 40316-60-7
thiochroman-4-ol
- 3528-17-4
2,3-dihydro-4H-[1]benzothiopyran-4-one
| Conditions | Yield |
|---|---|
| With dimethyl sulfoxide; triethylamine In dichloromethane at -40 - 20℃; for 8h; | 93% |
| With 1-hydroxy-3H-benz[d][1,2]iodoxole-1,3-dione In dimethyl sulfoxide for 24h; Ambient temperature; | 92% |
| With ammonium nitrate; hydrogenchloride; 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; oxygen In water; acetonitrile at 60℃; for 18h; Green chemistry; | 85% |
- 93622-03-8
thiochroman-4-one semicarbazone
- 3528-17-4
2,3-dihydro-4H-[1]benzothiopyran-4-one
| Conditions | Yield |
|---|---|
| With potassium permanganate; silica gel In water at 20℃; for 0.416667h; | 91% |
| Conditions | Yield |
|---|---|
| With PPA for 0.0166667h; microwave irradiation; | 80% |
| With sulfuric acid at 110℃; for 4h; | 80% |
| With PPA at 60℃; for 96h; | 66% |
- 55454-08-5
4-(trimethylsilyloxy)thiochrom-3-ene
- 108-94-1
cyclohexanone
A
- 3528-17-4
2,3-dihydro-4H-[1]benzothiopyran-4-one
B
- 94445-51-9
3-cyclohexylidene-4-thiochromanone
| Conditions | Yield |
|---|---|
| With titanium tetrachloride In dichloromethane 1.) -78 deg C; 2.) 25 deg C, 18 h; | A 63% B 32% |
- 55454-08-5
4-(trimethylsilyloxy)thiochrom-3-ene
- 120-92-3
cyclopentanone
A
- 3528-17-4
2,3-dihydro-4H-[1]benzothiopyran-4-one
B
- 491-39-4
thiochromen-4-one
C
- 94445-49-5
3-cyclopentylidene-4-thiochromanone
| Conditions | Yield |
|---|---|
| With titanium tetrachloride In dichloromethane 1.) -78 deg C; 2.) 25 deg C, 18 h; | A 24% B 20% C 22% |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: 86 percent / 0.06 h / microwave irradiation 2: 80 percent / polyphosphoric acid / 0.02 h / microwave irradiation View Scheme |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: ethanol / Heating 2: various solvent(s) / 1 h / 100 °C / Heating 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: ethanol; water / 2 h / Reflux 2: sulfuric acid / 0 - 20 °C View Scheme |
| Conditions | Yield |
|---|---|
| With sodium hydroxide |
Thiochroman-4-one Chemical Properties
Molecular Structure of Thiochroman-4-one (CAS NO.3528-17-4):
.png)
IUPAC Name: 2,3-dihydrothiochromen-4-one
Empirical Formula: C9H8OS
Molecular Weight: 164.2242
H bond acceptors: 1
H bond donors: 0
Freely Rotating Bonds: 0
Polar Surface Area: 42.37 Å2
Index of Refraction: 1.624
Molar Refractivity: 46.71 cm3
Molar Volume: 132.2 cm3
Surface Tension: 49.1 dyne/cm
Density: 1.241 g/cm3
Flash Point: 154.9 °C
Enthalpy of Vaporization: 53.33 kJ/mol
Boiling Point: 293.7 °C at 760 mmHg
Vapour Pressure: 0.0017 mmHg at 25°C
Melting point: 28-30 °C(lit.)
InChI
InChI=1/C9H8OS/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-4H,5-6H2
Smiles
c12c(C(CCS1)=O)cccc2
EINECS: 222-548-1
Product Categories: Heterocyclic Compounds; Heterocyclic Building Blocks; Others; S-Containing
Thiochroman-4-one Safety Profile
Safety Statements: 24/25
S24/25:Avoid contact with skin and eyes.
WGK Germany: 3
Thiochroman-4-one Specification
Thiochroman-4-one , with CAS number of 3528-17-4, can be called 1-Thiochroman-4-one ; 2,3-Dihydro-4-benzothiopyranone ; 2,3-Dihydro-4H-1-benzothiopyran-4-one ; 2,3-Dihydro-4H-thiochromen-4-one . It is an orange low melting solid.
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