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| CAS No.: | 3704-28-7 |
|---|---|
| Name: | METHYL 2-(METHYLTHIO)BENZOATE |
| Article Data: | 26 |
| Molecular Structure: | |
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| Formula: | C9H10O2S |
| Molecular Weight: | 182.243 |
| Synonyms: | Benzoicacid, o-(methylthio)-, methyl ester (7CI,8CI);2-(Methylthio)benzoic acidmethyl ester;2-Methylsulfanylbenzoic acid methyl ester;Methyl2-(methylmercapto)benzoate;Methyl 2-(methylthio)benzoate;MethylO-methylthiosalicylate;Methyl o-(methoxycarbonyl)phenyl sulfide;Methylo-(methylthio)benzoate;NSC 130740;o-(Methylthio)benzoic acid methyl ester; |
| EINECS: | -0 |
| Density: | 1.16g/cm3 |
| Melting Point: | 66-69 °C(lit.) |
| Boiling Point: | 268.2°Cat760mmHg |
| Flash Point: | 121.4°C |
| Appearance: | white to off-white powder |
| Hazard Symbols: |
 Xi
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| Safety: | 24/25 |
| PSA: | 51.60000 |
| LogP: | 2.19510 |
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Specification
The Benzoic acid,2-(methylthio)-, methyl ester is an organic compound with the formula C9H10O2S. The IUPAC name of this chemical is methyl 2-methylsulfanylbenzoate. With the CAS registry number 3704-28-7, it is also named as 2-(Methylthio)benzoic acid methyl ester. The product's category is Blocks; Carboxes. Besides, it is a white to off-white powder, which should be stored in a dark dry and well-ventilated place.
Physical properties about Benzoic acid,2-(methylthio)-, methyl ester are: (1)ACD/LogP: 2.88; (2)#H bond acceptors: 2; (3)#Freely Rotating Bonds: 3; (4)Polar Surface Area: 51.6 Å2; (5)Index of Refraction: 1.558; (6)Molar Refractivity: 50.5 cm3; (7)Molar Volume: 156.4 cm3; (8)Polarizability: 20.02×10-24cm3; (9)Surface Tension: 42.6 dyne/cm; (10)Density: 1.16 g/cm3; (11)Flash Point: 121.4 °C; (12)Enthalpy of Vaporization: 50.63 kJ/mol; (13)Boiling Point: 268.2 °C at 760 mmHg; (14)Vapour Pressure: 0.00778 mmHg at 25°C.
Preparation: this chemical can be prepared by 2-methylsulfanyl-benzoyl chloride and methanol. The yield is about 95%.
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Uses of Benzoic acid,2-(methylthio)-, methyl ester: it can be used to produce 2-Methylthio-benzylalkohol. It will need reagent LiAlH4.
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You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)c1ccccc1SC
(2)InChI: InChI=1/C9H10O2S/c1-11-9(10)7-5-3-4-6-8(7)12-2/h3-6H,1-2H3
(3)InChIKey: CPQDZXPLQXZJGF-UHFFFAOYAJ
(4)Std. InChI: InChI=1S/C9H10O2S/c1-11-9(10)7-5-3-4-6-8(7)12-2/h3-6H,1-2H3
(5)Std. InChIKey: CPQDZXPLQXZJGF-UHFFFAOYSA-N