4-(Methylthio)-3,5-xylenol supplier

Name
4-(Methylthio)-3,5-xylenol
EINECS 230-947-7
CAS No. 7379-51-3
Density 1.12 g/cm³
Solubility
Melting Point 64-65.5 °C
Formula C₉H₁₂OS
Boiling Point 267.9 °C at 760 mmHg
Molecular Weight 168.26
Flash Point 130.8 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 3,5-Dimethyl-4-(methylthio)phenol;3,5-Dimethyl-4-methylsulfanylphenol;4-Methylsulfanyl-3,5-dimethylphenol;4-(Methylthio)-3,5-xylenol;
PSA 45.53000
LogP 2.73090

4-(Methylthio)-3,5-xylenol Specification

The CAS register number of 4-(Methylthio)-3,5-xylenol is 7379-51-3. It also can be called as Phenol,3,5-dimethyl-4-(methylthio)- and the IUPAC name about this chemical is 3,5-dimethyl-4-methylsulfanylphenol. The molecular formula about this chemical is C₉H₁₂OS and molecular weight is 168.25. Classification code about this chemical is Drug / Therapeutic Agent.

Physical properties about 4-(Methylthio)-3,5-xylenol are: (1)ACD/LogP: 2.73; (2)ACD/LogD (pH 5.5): 2.73; (3)ACD/LogD (pH 7.4): 2.73; (4)ACD/BCF (pH 5.5): 69.72; (5)ACD/BCF (pH 7.4): 69.56; (6)ACD/KOC (pH 5.5): 726.28; (7)ACD/KOC (pH 7.4): 724.6; (8)#H bond acceptors: 1; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 34.53Å²; (12)Index of Refraction: 1.585; (13)Molar Refractivity: 50.16 cm³; (14)Molar Volume: 149.6 cm³; (15)Polarizability: 19.88x10^-24cm³; (16)Surface Tension: 45.1 dyne/cm; (17)Enthalpy of Vaporization: 52.64 kJ/mol; (18)Boiling Point: 267.9 °C at 760 mmHg; (19)Vapour Pressure: 0.0048 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: S(c1c(cc(O)cc1C)C)C
(2)InChI: InChI=1/C9H12OS/c1-6-4-8(10)5-7(2)9(6)11-3/h4-5,10H,1-3H3
(3)InChIKey: JGFZITGNFAVSKU-UHFFFAOYAI
(4)Std. InChI: InChI=1S/C9H12OS/c1-6-4-8(10)5-7(2)9(6)11-3/h4-5,10H,1-3H3
(5)Std. InChIKey: JGFZITGNFAVSKU-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
rat	LD50	oral	> 1gm/kg (1000mg/kg)		Toxicological European Research. Vol. 2, Pg. 199, 1979.

Product Name

4-(Methylthio)-3,5-xylenol

4-(Methylthio)-3,5-xylenol Specification

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