CAS No.3724-10-5,2-(METHYLTHIO)BENZOIC ACID Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	3724-10-5
Name:	2-(METHYLTHIO)BENZOIC ACID
Article Data:	56

Formula:	C₈H₈O₂S
Molecular Weight:	168.216
Synonyms:	Benzoicacid, o-(methylthio)- (7CI,8CI);Benzoic acid, o-methylmercapto- (4CI);2-(Methylthio)benzoic acid;2-Carboxyphenyl methyl sulfide;2-Methylmercaptobenzoic acid;NSC 104019;NSC 145347;NSC 151478;NSC 218090;NSC 221934;NSC 266228;o-(Methylthio)benzoic acid;
EINECS:	630-003-8
Density:	1.28 g/cm³
Melting Point:	169-173 °C(lit.)
Boiling Point:	297.4 °C at 760 mmHg
Flash Point:	133.7 °C
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-37
PSA:	62.60000
LogP:	2.10670

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Specification

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.