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| CAS No.: | 13414-95-4 |
|---|---|
| Name: | 4-KETO-4,5,6,7-TETRAHYDROTHIANAPHTHENE |
| Article Data: | 30 |
| Molecular Structure: | |
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| Formula: | C8H8OS |
| Molecular Weight: | 152.217 |
| Synonyms: | 4,5,6,7-Tetrahydro-4-benzo[b]thiophenone;4,5,6,7-Tetrahydro-4-oxothionaphthene;4,5,6,7-Tetrahydrobenzothiophen-4-one;4,5,6,7-Tetrahydrothianaphthen-4-one;4,5,6,7-Tetrahydrothionaphthen-4-one;4-Oxo-4,5,6,7-tetrahydrobenzo[b]thiophene;4-Oxo-4,5,6,7-tetrahydrothianaphthene;4-keto-4,5,6,7-Tetrahydrothianaphthene;6,7-Dihydro-1-benzo[b]thiophen-4(5H)-one;6,7-Dihydro-1-benzothiophen-4(5H)-one;6,7-Dihydrobenzo[b]thiophen-4(5H)-one;6,7-Dihydrobenzothiophen-4(5H)-one;NSC 99002; |
| EINECS: | 236-510-7 |
| Density: | 1.245g/cm3 |
| Melting Point: | 38-40 °C |
| Boiling Point: | 267 °C at 760 mmHg |
| Flash Point: | 115.3 °C |
| Appearance: | white to yellow low melting solid or liquid after |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 22 |
| Safety: | 22-24/25 |
| PSA: | 45.31000 |
| LogP: | 2.26710 |
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Specification
The 6,7-Dihydro-4-benzo[b]thiophenone with the cas number 13414-95-4 is also called Benzo[b]thiophen-4(5H)-one,6,7-dihydro-. The IUPAC name is 6,7-dihydro-5H-1-benzothiophen-4-one. Its EINECS registry number is 236-510-7. The molecular formula is C8H8OS.
The properties of the chemical are: (1)ACD/LogP: 2.39; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.39; (4)ACD/LogD (pH 7.4): 2.39; (5)ACD/BCF (pH 5.5): 38.62; (6)ACD/BCF (pH 7.4): 38.62; (7)ACD/KOC (pH 5.5): 475.8; (8)ACD/KOC (pH 7.4): 475.8; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 45.31Å2; (13)Index of Refraction: 1.595; (14)Molar Refractivity: 41.55 cm3; (15)Molar Volume: 122.2 cm3; (16)Polarizability: 16.47×10-24cm3; (17)Surface Tension: 48.5 dyne/cm; (18)Enthalpy of Vaporization: 50.5 kJ/mol; (19)Vapour Pressure: 0.00836 mmHg at 25°C.
Uses: This chemical can prepare 4,5,6,7-tetrahydro-benzo[b]thiophene. This reaction needs reagent N2H4, NaOH.
While using this chemical, you should be very cautious. This chemical is harmful if swallowed. Therefore, you should take the following instructions. Firstly, you should not breathe dust. Then you should avoid This chemical contact with skin and eyes.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C2c1c(scc1)CCC2
(2)InChI: InChI=1/C8H8OS/c9-7-2-1-3-8-6(7)4-5-10-8/h4-5H,1-3H2
(3)InChIKey: GJEKNELSXNSYAQ-UHFFFAOYAU