Benzoic acid,4-(methylthio)-, methyl ester supplier

Name
methyl 4-methylsulfanylbenzoate
EINECS
CAS No. 3795-79-7
Article Data34
CAS DataBase
Density 1.16 g/cm³
Solubility
Melting Point 79-81 °C
Formula C₉H₁₀O₂S
Boiling Point 279.1 °C at 760 mmHg
Molecular Weight 182.243
Flash Point 128.8 °C
Transport Information
Appearance White Solid
Safety
Risk Codes 22
Molecular Structure
Hazard Symbols Xn
Synonyms Benzoicacid, p-(methylthio)-, methyl ester (7CI,8CI);Methyl 4-(methylthio)benzoate;Methyl p-(methoxycarbonyl)phenyl sulfide;Methyl p-(methylthio)benzoate;Methyl 4-(methylsulfanyl)benzoate;
PSA 51.60000
LogP 2.19510

Benzoic acid,4-(methylthio)-, methyl ester Specification

The Benzoic acid,4-(methylthio)-, methyl ester, with the CAS registry number 3795-79-7, is also known as Methyl 4-(methylthio)benzoate. This chemical's molecular formula is C₉H₁₀O₂S and molecular weight is 182.24. What's more, its systematic name is Methyl 4-(methylsulfanyl)benzoate and it belongs to the product categories of Metal Isotopes; Sulfur & Selenium Compounds.

Physical properties of Benzoic acid,4-(methylthio)-, methyl ester are: (1)ACD/LogP: 3.04; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.04; (4)ACD/LogD (pH 7.4): 3.04; (5)ACD/BCF (pH 5.5): 120.55; (6)ACD/BCF (pH 7.4): 120.55; (7)ACD/KOC (pH 5.5): 1074.73; (8)ACD/KOC (pH 7.4): 1074.73; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 51.6 Å²; (13)Index of Refraction: 1.558; (14)Molar Refractivity: 50.5 cm³; (15)Molar Volume: 156.4 cm³; (16)Polarizability: 20.02×10^-24cm³; (17)Surface Tension: 42.6 dyne/cm; (18)Density: 1.16 g/cm³; (19)Flash Point: 128.8 °C; (20)Enthalpy of Vaporization: 51.78 kJ/mol; (21)Boiling Point: 279.1 °C at 760 mmHg; (22)Vapour Pressure: 0.0041 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: COC(=O)C1=CC=C(C=C1)SC
(2)InChI: InChI=1S/C9H10O2S/c1-11-9(10)7-3-5-8(12-2)6-4-7/h3-6H,1-2H3
(3)InChIKey: UQGNSVPCBCFZCE-UHFFFAOYSA-N

Product Name

methyl 4-methylsulfanylbenzoate

Benzoic acid,4-(methylthio)-, methyl ester Specification

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