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3528-17-4

Basic Information
CAS No.: 3528-17-4
Name: Thiochroman-4-one
Article Data: 41
Molecular Structure:
Molecular Structure of 3528-17-4 (Thiochroman-4-one)
Formula: C9H8OS
Molecular Weight: 164.228
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;
EINECS: 222-548-1
Density: 1.241 g/cm3
Melting Point: 28-30 °C(lit.)
Boiling Point: 293.7 °C at 760 mmHg
Flash Point: 154.9 °C
Safety: S24/25
PSA: 42.37000
LogP: 2.36510
Synthetic route
40316-60-7

thiochroman-4-ol

3528-17-4

2,3-dihydro-4H-[1]benzothiopyran-4-one

Conditions
ConditionsYield
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
ConditionsYield
With potassium permanganate; silica gel In water at 20℃; for 0.416667h;91%
5219-65-8

acide phenylthio-3 propanoique

3528-17-4

2,3-dihydro-4H-[1]benzothiopyran-4-one

Conditions
ConditionsYield
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
ConditionsYield
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
ConditionsYield
With titanium tetrachloride In dichloromethane 1.) -78 deg C; 2.) 25 deg C, 18 h;A 24%
B 20%
C 22%
7664-93-9

sulfuric acid

5219-65-8

acide phenylthio-3 propanoique

3528-17-4

2,3-dihydro-4H-[1]benzothiopyran-4-one

930-69-8

sodium thiophenolate

cyclooctatetraene 1,2-trans-dihalide

cyclooctatetraene 1,2-trans-dihalide

3528-17-4

2,3-dihydro-4H-[1]benzothiopyran-4-one

Conditions
ConditionsYield
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
882-33-7

diphenyldisulfane

1-(4-(biphenyl-4-yl)thiazol-2-yl)piperazine bound to Wang resin

1-(4-(biphenyl-4-yl)thiazol-2-yl)piperazine bound to Wang resin

3528-17-4

2,3-dihydro-4H-[1]benzothiopyran-4-one

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: ethanol / Heating
2: various solvent(s) / 1 h / 100 °C / Heating
View Scheme
108-98-5

thiophenol

3528-17-4

2,3-dihydro-4H-[1]benzothiopyran-4-one

Conditions
ConditionsYield
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
107-94-8

chloropropionic acid

108-98-5

thiophenol

3528-17-4

2,3-dihydro-4H-[1]benzothiopyran-4-one

Conditions
ConditionsYield
With sodium hydroxide
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Chemistry

Molecular Structure of Thiochroman-4-one (CAS NO.3528-17-4):

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

Safety Profile

Safety Statements: 24/25
S24/25:Avoid contact with skin and eyes.
WGK Germany: 3

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.