Phenoxathiin

Reported in EPA TSCA Inventory.

The Phenoxathrin is an organic compound with the formula C₁₂H₈OS. The systematic name of this chemical is phenoxathiine. With the CAS registry number 262-20-4, it is also named as 1,4-Dibenzothioxine. The product's categories are Heterocyclic Building Blocks; Others; S-Containing. Besides, it is a light yellow solid, which is used as organic reagents and pharmaceutical intermediates.

Physical properties about Phenoxathrin are: (1)ACD/LogP: 4.54; (2)ACD/LogD (pH 5.5): 4.54; (3)ACD/LogD (pH 7.4): 4.54; (4)ACD/BCF (pH 5.5): 1671.53; (5)ACD/BCF (pH 7.4): 1671.53; (6)ACD/KOC (pH 5.5): 7058.35; (7)ACD/KOC (pH 7.4): 7058.35; (8)#H bond acceptors: 1; (9)Polar Surface Area: 34.53 Å²; (10)Index of Refraction: 1.676; (11)Molar Refractivity: 58.95 cm³; (12)Molar Volume: 156.5 cm³; (13)Polarizability: 23.37×10^-24cm³; (14)Surface Tension: 55.2 dyne/cm; (15)Density: 1.278 g/cm³; (16)Flash Point: 142.7 °C; (17)Enthalpy of Vaporization: 53.13 kJ/mol; (18)Boiling Point: 312.4 °C at 760 mmHg; (19)Vapour Pressure: 0.000977 mmHg at 25°C.

Preparation: this chemical can be prepared by diphenyl ether. This reaction will need reagent aluminium chloride and sulfur. The reaction temperature is 60 - 70 °C.

Uses of Phenoxathrin: it can be used to produce phenoxathiin 10-oxide. It will need reagent SO₂Cl₂ and solvent CH₂Cl₂ with reaction temperature of 0 - 5 °C. The yield is about 68%.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, avoid contact with skin and eyes.

You can still convert the following datas into molecular structure:
(1)SMILES: O1c3c(Sc2c1cccc2)cccc3
(2)InChI: InChI=1/C12H8OS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8H
(3)InChIKey: GJSGGHOYGKMUPT-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C12H8OS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8H
(5)Std. InChIKey: GJSGGHOYGKMUPT-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	200mg/kg (200mg/kg)		National Technical Information Service. Vol. AD277-689,