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Name |
1,8-Octanedithiol |
EINECS | 214-738-8 |
CAS No. | 1191-62-4 | Density | 0.945g/cm3 |
PSA | 77.60000 | LogP | 3.18660 |
Solubility | N/A | Melting Point |
0.9oC |
Formula | C8H18S2 | Boiling Point | 269.499 °C at 760 mmHg |
Molecular Weight | 178.363 | Flash Point | 101.106 °C |
Transport Information | UN 1170 | Appearance | liquid |
Safety | 36/37/39-26 | Risk Codes | 36/37/38-20/21/22 |
Molecular Structure | Hazard Symbols | Xn | |
Synonyms |
1,8-Octamethylenedithiol; |
Article Data | 8 |
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. |