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The Benzoic acid,2-(methylthio)-, with the CAS registry number 3724-10-5, has the systematic name of 2-(methylsulfanyl)benzoic acid. It belongs to the following product categories: C8; Carbonyl Compounds; Carboxylic Acids. And the molecular formula of the chemical is C8H8O2S.
The characteristics of Benzoic acid,2-(methylthio)- are as followings: (1)ACD/LogP: 2.58; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.77; (4)ACD/LogD (pH 7.4): -0.47; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 9.26; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 51.6 Å2; (13)Index of Refraction: 1.612; (14)Molar Refractivity: 45.66 cm3; (15)Molar Volume: 131.2 cm3; (16)Polarizability: 18.1×10-24cm3; (17)Surface Tension: 54.4 dyne/cm; (18)Density: 1.28 g/cm3; (19)Flash Point: 133.7 °C; (20)Enthalpy of Vaporization: 56.74 kJ/mol; (21)Boiling Point: 297.4 °C at 760 mmHg; (22)Vapour Pressure: 0.000607 mmHg at 25°C.
Preparation of Benzoic acid,2-(methylthio)-: This chemical can be prepared by 2-mercapto-benzoic acid and sulfuric acid dimethyl ester. And the yield is about 92%.
Uses of Benzoic acid,2-(methylthio)-: It can react with tert-butyl L-prolinate to produce N-(2-methylthiobenzoyl)-L-proline t-butyl ester. This reaction will need reagent 4-dimethylaminopyridine and N,N'-dicyclohexylcarbodiimide, and the menstruum dimethylformamide. And the yield is about 81%.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable gloves, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)c1ccccc1SC
(2)InChI: InChI=1/C8H8O2S/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)
(3)InChIKey: LWJQGKJCZOGGPJ-UHFFFAOYAR
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
rat | LDLo | intraperitoneal | 2500mg/kg (2500mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Bulletin de la Societe Royale des Sciences de Liege. Vol. 47, Pg. 202, 1978. |
rat | LDLo | intravenous | 2250mg/kg (2250mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Bulletin de la Societe Royale des Sciences de Liege. Vol. 47, Pg. 202, 1978. |