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| CAS No.: | 4498-99-1 |
|---|---|
| Name: | 4-METHYLBENZYL MERCAPTAN |
| Article Data: | 22 |
| Molecular Structure: | |
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| Formula: | C8H10S |
| Molecular Weight: | 138.233 |
| Synonyms: | Methanethiol,p-tolyl- (7CI,8CI);(4-Methylphenyl)methanethiol;(4-Tolyl)methanethiol;4-Methylbenzenemethanethiol;4-Methylbenzyl mercaptan;NSC 79870;p-Methylbenzylmercaptan;p-Toluenemethanethiol;p-Tolylmethanethiol;p-Tolylmethyl mercaptan; |
| EINECS: | 224-796-6 |
| Density: | 1.015 g/cm3 |
| Melting Point: | 76℃ |
| Boiling Point: | 217.7 °C at 760 mmHg |
| Flash Point: | 85.6 °C |
| Hazard Symbols: |
 Xi
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| Risk Codes: | R20/21/22 |
| Safety: | 23-24/25 |
| Transport Information: | UN 2810 |
| PSA: | 38.80000 |
| LogP: | 2.42480 |
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Specification
The Benzenemethanethiol, 4-methyl-, with the CAS registry number of 4498-99-1, is also known as 4-Methylbenzyl mercaptan. It belongs to the product category of Sulphur Derivatives. Its EINECS registry number is 224-796-6. This chemical's molecular formula is C8H10S and molecular weight is 138.23. What's more, its IUPAC name is (4-Methylphenyl)methanethiol. In addition, it must be stored in airtight containers and placed in a dry, ventilated place. Meanwhile, it should be avoided contact with light.
Physical properties about Benzenemethanethiol, 4-methyl- are: (1)ACD/LogP: 3.20; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.2; (4)ACD/LogD (pH 7.4): 3.2; (5)ACD/BCF (pH 5.5): 158.96; (6)ACD/BCF (pH 7.4): 158.37; (7)ACD/KOC (pH 5.5): 1310.06; (8)ACD/KOC (pH 7.4): 1305.14; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 25.3 Å2; (13)Index of Refraction: 1.558; (14)Molar Refractivity: 43.89 cm3; (15)Molar Volume: 136 cm3; (16)Surface Tension: 36.1 dyne/cm; (17)Density: 1.015 g/cm3; (18)Flash Point: 85.6 °C; (19)Enthalpy of Vaporization: 43.56 kJ/mol; (20)Boiling Point: 217.7 °C at 760 mmHg; (21)Vapour Pressure: 0.192 mmHg at 25 °C.
Preparation: this chemical is prepared by 1-Bromomethyl-4-methyl-benzene. The reaction needs reagent 1-(2-Hydroxyethyl)-4, 6-diphenylpyridine-2-thione and solvent Benzene. The reaction time is 10 hours with reaction temperature of 20 °C. The yield is about 76 %.
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Uses: it is used to produce other chemicals. For example, it is used to produce Bis-(4-methyl-benzyl)-disulfide. The reaction needs reagent I2. The yield is about 70 %.
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When you are using this chemical, please be cautious about it as the following:
The vapour of this chemical can not be breathed. And you should avoid contacting with skin and eyes.
You can still convert the following datas into molecular structure:
(1) SMILES: SCc1ccc(cc1)C
(2) InChI: InChI=1/C8H10S/c1-7-2-4-8(6-9)5-3-7/h2-5,9H,6H2,1H3
(3) InChIKey: AGFYZLVFPSGUIX-UHFFFAOYAK