Basic Information | Post buying leads | Suppliers | Cas Database |
Name |
Benzoic acid,4-(methylthio)-, methyl ester |
EINECS | N/A |
CAS No. | 3795-79-7 | Density | 1.16 g/cm3 |
PSA | 51.60000 | LogP | 2.19510 |
Solubility | N/A | 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 | N/A | 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; |
Article Data | 34 |
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: 20.02×10-24 cm3; (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