Products Categories
CAS No.: | 72856-73-6 |
---|---|
Name: | 2-METHOXY-4-(METHYLTHIO)BENZOIC ACID, 96 |
Article Data: | 8 |
Molecular Structure: | |
Formula: | C9H10O3S |
Molecular Weight: | 198.243 |
Synonyms: | 2-Methoxy-4-(methylmercapto)benzoicacid;2-Methoxy-4-(methylsulfanyl)benzoic acid;2-Methoxy-4-(methylthio)benzoicacid; |
EINECS: | 276-948-6 |
Density: | 1.29 g/cm3 |
Boiling Point: | 342.3 °C at 760 mmHg |
Flash Point: | 160.8 °C |
Hazard Symbols: | R36/37/38:Irritating to eyes, respiratory system and skin.; |
Risk Codes: | R36/37/38 |
PSA: | 71.83000 |
LogP: | 2.11530 |
What can I do for you?
Get Best Price
The Benzoic acid,2-methoxy-4-(methylthio)-, also known as 4-(Methylthio)-o-anisic acid, is the organic compound with the formula C9H10O3S. Its EINECS registry number is 276-948-6. With the CAS registry number 72856-73-6, its IUPAC name is 2-methoxy-4-methylsulfanylbenzoic acid.
Physical properties of Benzoic acid,2-methoxy-4-(methylthio)-: (1)ACD/LogP: 2.42; (2)ACD/LogD (pH 5.5): 1.08; (3)ACD/LogD (pH 7.4): -0.47; (4)ACD/BCF (pH 5.5): 1.84; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 22.4; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Index of Refraction: 1.592; (12)Molar Refractivity: 52.03 cm3; (13)Molar Volume: 153.5 cm3; (14)Surface Tension: 53.3 dyne/cm; (15)Density: 1.29 g/cm3; (16)Flash Point: 160.8 °C; (17)Enthalpy of Vaporization: 61.85 kJ/mol; (18)Boiling Point: 342.3 °C at 760 mmHg; (19)Vapour Pressure: 2.92E-05 mmHg at 25°C.
Uses of Benzoic acid,2-methoxy-4-(methylthio)-: it can be used to produce 8-(2-methoxy-4-methylsulfanyl-phenyl)-7H-purine by heating. This reaction will need reagent phosphoryl chloride with reaction time of 4 hours. The yield is about 35%.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: COC1=C(C=CC(=C1)SC)C(=O)O
(2)InChI: InChI=1S/C9H10O3S/c1-12-8-5-6(13-2)3-4-7(8)9(10)11/h3-5H,1-2H3,(H,10,11)
(3)InChIKey: UOPCPHJGGRTYNC-UHFFFAOYSA-N