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Name |
2-Methyl-3-chlorothioanisole |
EINECS | N/A |
CAS No. | 82961-52-2 | Density | 1.17 g/cm3 |
PSA | 25.30000 | LogP | 3.37030 |
Solubility | N/A | Melting Point |
N/A |
Formula | C8H9ClS | Boiling Point | 225 °C at 760 mmHg |
Molecular Weight | 172.678 | Flash Point | 91.3 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
2-Chloro-6-(methylthio)toluene; |
Article Data | 10 |
The 2-Methyl-3-chlorothioanisole, with the CAS registry number 82961-52-2, is also known as 3-Chloro-2-methylphenyl methyl sulfide. This chemical's molecular formula is C8H9ClS and molecular weight is 172.68. Its systematic name is called 1-chloro-2-methyl-3-(methylsulfanyl)benzene.
Physical properties of 2-Methyl-3-chlorothioanisole: (1)ACD/LogP: 3.75; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.75; (4)ACD/LogD (pH 7.4): 3.75; (5)ACD/BCF (pH 5.5): 413.83; (6)ACD/BCF (pH 7.4): 413.83; (7)ACD/KOC (pH 5.5): 2598.52; (8)ACD/KOC (pH 7.4): 2598.52; (9)#Freely Rotating Bonds: 1; (10)Index of Refraction: 1.576; (11)Molar Refractivity: 48.84 cm3; (12)Molar Volume: 147.5 cm3; (13)Surface Tension: 40.1 dyne/cm; (14)Density: 1.17 g/cm3; (15)Flash Point: 91.3 °C; (16)Enthalpy of Vaporization: 44.28 kJ/mol; (17)Boiling Point: 225 °C at 760 mmHg; (18)Vapour Pressure: 0.132 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Cc1c(SC)cccc1Cl
(2)InChI: InChI=1/C8H9ClS/c1-6-7(9)4-3-5-8(6)10-2/h3-5H,1-2H3
(3)InChIKey: QNMYJMZVOFQIRD-UHFFFAOYAY