CAS No.13414-95-4,4-KETO-4,5,6,7-TETRAHYDROTHIANAPHTHENE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	13414-95-4
Name:	4-KETO-4,5,6,7-TETRAHYDROTHIANAPHTHENE
Article Data:	30

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