Benzenesulfonic acid,4-methyl-, methyl ester

Reported in EPA TSCA Inventory.

The Benzenesulfonic acid,4-methyl-, methyl ester, with the CAS registry number 80-48-8, is also known as Toluene-4-sulfonic acid methyl ester. It belongs to the product categories of Organic Building Blocks; Sulfur Compounds; Tosylates. Its EINECS number is 201-283-5. This chemical's molecular formula is C₈H₁₀O₃S and molecular weight is 186.23. What's more, its systematic name is methyl 4-methylbenzenesulfonate. Its classification codes are: (1)Agricultural Chemical; (2)Experimental pesticide; (3)Mutation data; (4)Skin / Eye Irritant; (5)Tumor data; (6)Unspecified / Unclassified pesticide. It should be sealed and stored in a cool place.It is mainly used for the selective methylation reagent in organic synthesis, and is used in the manufacture of dyes.

Physical properties of Benzenesulfonic acid,4-methyl-, methyl ester are: (1)ACD/LogP: 1.30; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.3; (4)ACD/LogD (pH 7.4): 1.3; (5)ACD/BCF (pH 5.5): 5.71; (6)ACD/BCF (pH 7.4): 5.71; (7)ACD/KOC (pH 5.5): 121.16; (8)ACD/KOC (pH 7.4): 121.16; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 51.75 Å²; (13)Index of Refraction: 1.517; (14)Molar Refractivity: 46.56 cm³; (15)Molar Volume: 153.8 cm³; (16)Polarizability: 18.45×10^-24cm³; (17)Surface Tension: 37.9 dyne/cm; (18)Density: 1.21 g/cm³; (19)Flash Point: 130.3 °C; (20)Enthalpy of Vaporization: 51 kJ/mol; (21)Boiling Point: 291.8 °C at 760 mmHg; (22)Vapour Pressure: 0.00333 mmHg at 25°C.

Preparation of Benzenesulfonic acid,4-methyl-, methyl ester: this chemical can be prepared by toluene-4-sulfinic acid and methanol at the ambient temperature. This reaction will need reagents N-chlorosuccinimide, Et₃N and solvent CH₂Cl₂ with the reaction time of 2 hours. The yield is about 62%.

Uses of Benzenesulfonic acid,4-methyl-, methyl ester: it can be used to produce 1-methyl-4-aminopyridinium toluene-p-sulphonate at the temperature of 150 °C. The reaction time is 20 hours. The yield is about 64%.

When you are using this chemical, please be cautious about it as the following:
This chemical is harmful if swallowed. It can cause burns. It is irritating to eyes, respiratory system and skin. It has a limited evidence of a carcinogenic effect and may cause sensitisation by skin contact. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection. When using it, you must avoid contact with skins. In case of accident or if you feel unwell, you must seek medical advice immediately (show the label where possible).

You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(OC)c1ccc(cc1)C
(2)Std. InChI: InChI=1S/C8H10O3S/c1-7-3-5-8(6-4-7)12(9,10)11-2/h3-6H,1-2H3
(3)Std. InChIKey: VUQUOGPMUUJORT-UHFFFAOYSA-N

The toxicity data is as follows: