CAS No.5425-44-5,2-PHENYL-1,3-DITHIANE Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	5425-44-5
Name:	2-PHENYL-1,3-DITHIANE
Article Data:	149

Formula:	C₁₀H₁₂S₂
Molecular Weight:	196.337
Synonyms:	m-Dithiane,2-phenyl- (7CI,8CI);2-Phenyl-1,3-dithiacyclohexane;2-Phenyl-1,3-dithiane;NSC12763;Benzaldehyde trimethylenedithioacetal;
EINECS:	226-568-1
Density:	1.157 g/cm³
Melting Point:	72-74 °C(lit.)
Boiling Point:	326.8 °C at 760 mmHg
Flash Point:	158.3 °C
Appearance:	3335
Safety:	22-24/25
PSA:	50.60000
LogP:	3.55530

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Specification

The CAS register number of 1,3-Dithiane, 2-phenyl- is 5425-44-5. It also can be called as Benzaldehyde trimethylenedithioacetal and the IUPAC name about this chemical is 2-phenyl-1,3-dithiane. The molecular formula about this chemical is C₁₀H₁₂S₂ and the molecular weight is 196.33. It belongs to the following product categories which include Heterocyclic Building Blocks; Others; S-Containing and so on.

Physical properties about 1,3-Dithiane, 2-phenyl- are: (1)ACD/LogP: 3.70; (2)ACD/LogD (pH 5.5): 3.7; (3)ACD/LogD (pH 7.4): 3.7; (4)ACD/BCF (pH 5.5): 378.89; (5)ACD/BCF (pH 7.4): 378.89; (6)ACD/KOC (pH 5.5): 2439.52; (7)ACD/KOC (pH 7.4): 2439.52; (8)#Freely Rotating Bonds: 1; (9)Polar Surface Area: 50.6 Å²; (10)Index of Refraction: 1.615; (11)Molar Refractivity: 59.21 cm³; (12)Molar Volume: 169.5 cm³; (13)Polarizability: 23.47x10^-24cm³; (14)Surface Tension: 47.2 dyne/cm; (15)Density: 1.157 g/cm³; (16)Flash Point: 158.3 °C; (17)Enthalpy of Vaporization: 54.65 kJ/mol; (18)Boiling Point: 326.8 °C at 760 mmHg; (19)Vapour Pressure: 0.0004 mmHg at 25 °C.

Preparation: this chemical can be prepared by benzaldehyde and propane-1,3-dithiol. This reaction will need reagent of LiOTf. The reaction time is 0.1 hour with reaction temperature of 90 °C. The yield is about 99%.

1,3-Dithiane, 2-phenyl- can be prepared by benzaldehyde and propane-1,3-dithiol.

Uses of 1,3-Dithiane, 2-phenyl-: it can be used to produce 3-phenyl-[1,4]dithiepane-2-carboxylic acid ethyl ester with diazoacetic acid ethyl ester. This reaction needs catalytic agent of Rh₂(OAc)₄. The yield is about 73%.

1,3-Dithiane, 2-phenyl- can be used to produce 3-phenyl-[1,4]dithiepane-2-carboxylic acid ethyl ester with diazoacetic acid ethyl ester.

When you are using this chemical, please be cautious about it as the following:
When you are using this chemical, do not breathe dust and avoid contact with skin and eyes. If you store and use this chemical according the rule, it will not be decomposed. If you want to store it, you should keep the container tightly sealed in dry, cool and well ventilated places.

You can still convert the following datas into molecular structure:
(1)SMILES: S1CCCSC1c2ccccc2
(2)InChI: InChI=1/C10H12S2/c1-2-5-9(6-3-1)10-11-7-4-8-12-10/h1-3,5-6,10H,4,7-8H2
(3)InChIKey: GXKPARDRBFURON-UHFFFAOYAI
(4)Std. InChI: InChI=1S/C10H12S2/c1-2-5-9(6-3-1)10-11-7-4-8-12-10/h1-3,5-6,10H,4,7-8H2
(5)Std. InChIKey: GXKPARDRBFURON-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.