6,7-Dihydro-4-benzo[b]thiophenone supplier

Name
4-KETO-4,5,6,7-TETRAHYDROTHIANAPHTHENE
EINECS 236-510-7
CAS No. 13414-95-4
Article Data30
CAS DataBase
Density 1.245g/cm³
Solubility
Melting Point 38-40 °C
Formula C₈H₈OS
Boiling Point 267 °C at 760 mmHg
Molecular Weight 152.217
Flash Point 115.3 °C
Transport Information
Appearance white to yellow low melting solid or liquid after
Safety 22-24/25
Risk Codes 22
Molecular Structure
Hazard Symbols Xn
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;
PSA 45.31000
LogP 2.26710

6,7-Dihydro-4-benzo[b]thiophenone 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

Product Name

4-KETO-4,5,6,7-TETRAHYDROTHIANAPHTHENE

6,7-Dihydro-4-benzo[b]thiophenone Specification

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