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| CAS No.: | 41563-69-3 |
|---|---|
| Name: | 1,3-Benzenedimethanethiol |
| Molecular Structure: | |
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| Formula: | C8H10S2 |
| Molecular Weight: | 170.299 |
| Synonyms: | 1,3-Bis(mercaptomethyl)benzene;1,3-Xylene-a,a'-dithiol;1,3-Xylylenedithiol;m-Xylene-a,a'-dithiol;m-Xylylenedithiol;a,a'-m-Xylenedithiol; |
| Density: | 1.15 |
| Boiling Point: | 290.3 °C at 760 mmHg |
| Flash Point: | 118 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-37/39 |
| PSA: | 77.60000 |
| LogP: | 2.54620 |
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Specification
The 1,3-Benzenedimethanethiol, belongs to the following product categories: (1)Phenol&Thiophenol&Mercaptan; (2)Sulfur; (3)Phenoles and thiophenoles; (4)Organic Building Blocks; (5)Sulfur Compounds; (6)Thiols/Mercaptans. It has the systematic name of benzene-1,3-diyldimethanethiol.
Physical properties about this chemical are: (1)ACD/LogP: 3.26; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.26; (4)ACD/LogD (pH 7.4): 3.25; (5)ACD/BCF (pH 5.5): 176.75; (6)ACD/BCF (pH 7.4): 174.63; (7)ACD/KOC (pH 5.5): 1413.33; (8)ACD/KOC (pH 7.4): 1396.44; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 50.6 Å2; (13)Index of Refraction: 1.607; (14)Molar Refractivity: 51.87 cm3; (15)Molar Volume: 150.1 cm3; (16)Polarizability: 20.56×10-24cm3; (17)Surface Tension: 43 dyne/cm; (18)Enthalpy of Vaporization: 50.84 kJ/mol; (19)Vapour Pressure: 0.00364 mmHg at 25°C.
Uses of 1,3-Benzenedimethanethiol: it can be used to produce 2,11-dithia[3.3](1,4)naphthalenometacyclophane. This reaction will need reagent KOH and solvent benzene, aq. ethanol. The reaction time is 15 hour(s). The yield is about 56%.
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When you are using this chemical, please be cautious about it as the following:
The 1,3-Benzenedimethanethiol irritates to eyes, respiratory system and skin. 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: SCc1cccc(c1)CS
(2)InChI: InChI=1/C8H10S2/c9-5-7-2-1-3-8(4-7)6-10/h1-4,9-10H,5-6H2
(3)InChIKey: JSNABGZJVWSNOB-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C8H10S2/c9-5-7-2-1-3-8(4-7)6-10/h1-4,9-10H,5-6H2
(5)Std. InChIKey: JSNABGZJVWSNOB-UHFFFAOYSA-N