Name: 3-Methylthioanisole
SKU: 4886-77-5

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Basic Information

Molecular Structure:
CAS No.:	4886-77-5
Name:	3-Methylthioanisole
Article Data:	23

Formula:	C₈ H₁₀ S
Molecular Weight:	138.233
Synonyms:	Sulfide,methyl m-tolyl (6CI,7CI,8CI);1-Methyl-3-(methylsulfanyl)benzene;1-Methyl-3-(methylthio)benzene;3-(Methylthio)-1-methylbenzene;3-(Methylthio)toluene;Methyl 3-methylphenyl sulfide;Methyl m-methylphenylsulfide;Methyl m-tolyl sulfide;m-Methylthioanisole;m-Tolyl methyl sulfide;
Density:	1.01 g/cm³
Melting Point:	84 °C
Boiling Point:	199.6 °C at 760 mmHg
Flash Point:	73.6 °C
PSA:	25.30000
LogP:	2.71690

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Specification

The 3-Methylthioanisole with cas registry number of 4886-77-5, is also called Sulfide,methyl m-tolyl (6CI,7CI,8CI) ; 1-Methyl-3-(methylsulfanyl)benzene ; 1-Methyl-3-(methylthio)benzene ; 3-(Methylthio)-1-methylbenzene ; 3-(Methylthio)toluene ; Methyl 3-methylphenyl sulfide ; Methyl m-methylphenylsulfide ; Methyl m-tolyl sulfide ; m-Methylthioanisole ; m-Tolyl methyl sulfide .

Physical properties of 3-Methylthioanisole :(1)ACD/LogP: 3.16; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.16; (4)ACD/LogD (pH 7.4): 3.16; (5)ACD/BCF (pH 5.5): 149.6; (6)ACD/BCF (pH 7.4): 149.6; (7)ACD/KOC (pH 5.5): 1254.4; (8)ACD/KOC (pH 7.4): 1254.4; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 25.3 Å²; (13)Index of Refraction: 1.558; (14)Molar Refractivity: 44.01 cm³; (15)Molar Volume: 136.3 cm³; (16)Polarizability: 17.44×10^-24cm³; (17)Surface Tension: 36.1 dyne/cm; (18)Enthalpy of Vaporization: 41.8 kJ/mol; (19)Vapour Pressure: 0.478 mmHg at 25°C .

You can still convert the following datas into molecular structure:(1)SMILES:S(c1cc(ccc1)C)C; (2)InChI:InChI=1/C8H10S/c1-7-4-3-5-8(6-7)9-2/h3-6H,1-2H3; (3)InChIKey:HCQVSQDSAZSABA-UHFFFAOYAM; (4)Std. InChI:InChI=1S/C8H10S/c1-7-4-3-5-8(6-7)9-2/h3-6H,1-2H3; (5)Std. InChIKey:HCQVSQDSAZSABA-UHFFFAOYSA-N .