CAS No.1191-62-4,1,8-Octanedithiol Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	1191-62-4
Name:	1,8-Octanedithiol
Article Data:	8

Formula:	C₈H₁₈S₂
Molecular Weight:	178.363
Synonyms:	1,8-Octamethylenedithiol;
EINECS:	214-738-8
Density:	0.945g/cm³
Melting Point:	0.9oC
Boiling Point:	269.499 °C at 760 mmHg
Flash Point:	101.106 °C
Appearance:	liquid
Hazard Symbols:	Xn
Risk Codes:	36/37/38-20/21/22
Safety:	36/37/39-26
Transport Information:	UN 1170
PSA:	77.60000
LogP:	3.18660

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Specification

The 1,8-Octanedithiol, with CAS registry number 1191-62-4, has the systematic name of octane-1,8-dithiol. Besides this, it is also called 1,8-Dimercaptooctane. And the chemical formula of this chemical is C₈H₁₈S₂. What's more, its EINECS is 214-738-8.

Physical properties of 1,8-Octanedithiol: (1)ACD/LogP: 4.21; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.214; (4)ACD/LogD (pH 7.4): 4.213; (5)ACD/BCF (pH 5.5): 938.874; (6)ACD/BCF (pH 7.4): 937.367; (7)ACD/KOC (pH 5.5): 4670.786; (8)ACD/KOC (pH 7.4): 4663.289; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 77.6 Å²; (13)Index of Refraction: 1.494; (14)Molar Refractivity: 54.905 cm³; (15)Molar Volume: 188.685 cm³; (16)Polarizability: 21.766×10^-24cm³; (17)Surface Tension: 33.561 dyne/cm; (18)Density: 0.945 g/cm³; (19)Flash Point: 101.106 °C; (20)Enthalpy of Vaporization: 48.718 kJ/mol; (21)Boiling Point: 269.499 °C at 760 mmHg; (22)Vapour Pressure: 0.012 mmHg at 25°C.

Preparation: this chemical can be prepared by octane-1,8-diol. This reaction will need reagents trifluoroacetic anhydride, polymer supported thiol and solvent CH₂Cl₂. The reaction time is 15 min with reaction temperature of 20 ℃. The yield is about 88%.

When you are using this chemical, please be cautious about it as the following:
The 1,8-Octanedithiol irritates to eyes, respiratory system and skin. And this chemical is harmful by inhalation, in contact with skin and if swallowed. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: C(CCCCS)CCCS
(2)InChI: InChI=1/C8H18S2/c9-7-5-3-1-2-4-6-8-10/h9-10H,1-8H2
(3)InChIKey: PGTWZHXOSWQKCY-UHFFFAOYAA
(4)Std. InChI: InChI=1S/C8H18S2/c9-7-5-3-1-2-4-6-8-10/h9-10H,1-8H2
(5)Std. InChIKey: PGTWZHXOSWQKCY-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	oral	882mg/kg (882mg/kg)		Drug and Chemical Toxicology. Vol. 3, Pg. 249, 1980.