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CAS No.: | 58348-14-4 |
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Name: | 2,4,5-TRIMETHYLTHIOPHENOL |
Molecular Structure: | |
Formula: | C9H12S |
Molecular Weight: | 152.26 |
Synonyms: | 2,4,5-Trimethylthiophenol; |
Density: | 1.009 g/cm3 |
Boiling Point: | 240.242 °C at 760 mmHg |
Flash Point: | 97.308 °C |
Risk Codes: | 36/37/38 |
Safety: | 26-36/37/39 |
PSA: | 38.80000 |
LogP: | 2.90050 |
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The Benzenethiol,2,4,5-trimethyl-, with the CAS registry number of 58348-14-4, is also known as 2,4,5-Trimethylthiophenol. This chemical's molecular formula is C9H12S and molecular weight is 152.26. What's more, its systematic name is 2,4,5-Trimethylbenzenethiol.
Physical properties about the Benzenethiol,2,4,5-trimethyl- are: (1)ACD/LogP: 3.86; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 530; (6)ACD/BCF (pH 7.4): 188; (7)ACD/KOC (pH 5.5): 3080; (8)ACD/KOC (pH 7.4): 1091; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 38.8 Å2; (13)Index of Refraction: 1.562; (14)Molar Refractivity: 48.903 cm3; (15)Molar Volume: 150.869 cm3; (16)Surface Tension: 35.672 dyne/cm; (17)Density: 1.009 g/cm3; (18)Flash Point: 97.308 °C; (19)Enthalpy of Vaporization: 45.781 kJ/mol; (20)Boiling Point: 240.242 °C at 760 mmHg; (21)Vapour Pressure: 0.059 mmHg at 25 °C.
When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice. In addition, during using it, wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1) SMILES: Cc1cc(C)c(S)cc1C
(2) InChI: InChI=1/C9H12S/c1-6-4-8(3)9(10)5-7(6)2/h4-5,10H,1-3H3
(3) InChIKey: JSYBJWAZPHAASJ-UHFFFAOYAA