CAS No.505-23-7,1,3-Dithiane Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	505-23-7
Name:	1,3-Dithiane
Article Data:	34

Formula:	C₄H₈S₂
Molecular Weight:	120.24
Synonyms:	m-Dithiane(7CI);m-Dithiane (8CI);1,3-Dithiacyclohexane;NSC 157830;
EINECS:	208-006-7
Density:	1.141 g/cm³
Melting Point:	52-54 °C(lit.)
Boiling Point:	194.965 °C at 760 mmHg
Flash Point:	90.556 °C
Solubility:	Soluble in benzene, ethyl ether, chloroform, THF; Slightly soluble in water
Appearance:	white to pale beige crystals, needles or powder
Risk Codes:	20/21/22
Safety:	22-24/25
Transport Information:	UN 1325 4.1/PG 2
PSA:	50.60000
LogP:	1.81400

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Specification

1,3-Dithiane is an organic compound with the formula C₄H₈S₂, and its systematic name is the same with the product name. With the CAS registry number 505-23-7, it is also named as 1,3-Dithiacyclohexane. It belongs to the product categories of Sulfur; Miscellaneous; Sulfur Compounds (for Synthesis); Synthetic Organic Chemistry; Heterocyclic Building Blocks; Others; S-Containing. Its EINECS number is 208-006-7. In addition, the molecular weight is 120.24. Its classification codes are: (1)Drug / Therapeutic Agent; (2)Mutation data. This chemical should be sealed and stored in a ventilated and dry place. This chemical is mainly used in organic synthesis, and it is an important raw material in fine chemistry industry.

Physical properties of 1,3-Dithiane are: (1)ACD/LogP: 1.729; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.73; (4)ACD/LogD (pH 7.4): 1.73; (5)ACD/BCF (pH 5.5): 12.14; (6)ACD/BCF (pH 7.4): 12.14; (7)ACD/KOC (pH 5.5): 207.82; (8)ACD/KOC (pH 7.4): 207.82; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 50.6 Å²; (13)Index of Refraction: 1.574; (14)Molar Refractivity: 34.771 cm³; (15)Molar Volume: 105.411 cm³; (16)Polarizability: 13.784×10^-24cm³; (17)Surface Tension: 43.85 dyne/cm; (18)Density: 1.141 g/cm³; (19)Flash Point: 90.556 °C; (20)Enthalpy of Vaporization: 41.352 kJ/mol; (21)Boiling Point: 194.965 °C at 760 mmHg; (22)Vapour Pressure: 0.6 mmHg at 25°C.

Preparation of 1,3-Dithiane: this chemical can be prepared by propane-1,3-dithiol and formaldehyde by heating. This reaction will need reagent KSF Montmorillonite and solvents toluene, H₂O with the reaction time of 6 hours. The yield is about 60%.

1,3-Dithiane can be prepared by propane-1,3-dithiol and formaldehyde by heating

Uses of 1,3-Dithiane: it can be used to produce 2-ethyl-[1,3]dithiane at the temperature of 0 °C. It will need reagent NaNH₂·Et(OCH₂CH₂)₂·ONa and solvent 1,2-dimethoxy-ethane with the reaction time of 0.2 hour. The yield is about 95%.

1,3-Dithiane can be used to produce 2-ethyl-[1,3]dithiane at the temperature of 0 °C

When you are using this chemical, please be cautious about it as the following:
This chemical is harmful by inhalation, in contact with skin and if swallowed. You should not breathe dust. When using it, you must avoid contact with skin and eyes.

You can still convert the following datas into molecular structure:
(1)SMILES: S1CCCSC1
(2)Std. InChI: InChI=1S/C4H8S2/c1-2-5-4-6-3-1/h1-4H2
(3)Std. InChIKey: WQADWIOXOXRPLN-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	1500mg/kg (1500mg/kg)		European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 19, Pg. 461, 1984.