Name: Ethyl benzenesulphonate
SKU: 515-46-8

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Basic Information

Molecular Structure:
CAS No.:	515-46-8
Name:	Ethyl benzenesulphonate
Article Data:	34

Formula:	C₈H₁₀O₃S
Molecular Weight:	186.232
Synonyms:	Ethylbenzenesulfonate;Ethyl phenylsulfonate;NSC 3217;
EINECS:	208-200-1
Density:	1.208 g/cm³
Boiling Point:	283.8 °C at 760 mmHg
Flash Point:	125.5 °C
Solubility:	1.376g/L(25 oC)
Appearance:	Liquid.
Risk Codes:	36/37/38
Safety:	26-36/37/39
PSA:	51.75000
LogP:	2.49260

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Specification

The Ethyl benzenesulphonate, with the CAS registry number 515-46-8, is also known as Benzenesulfonic acid ethyl ester. It belongs to the product category of Intermediates of Dyes and Pigments. Its EINECS number is 208-200-1. This chemical's molecular formula is C₈H₁₀O₃S and molecular weight is 186.23. Its IUPAC name is called ethyl benzenesulfonate.

Physical properties of Ethyl benzenesulphonate: (1)ACD/LogP: 1.37; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.37; (4)ACD/LogD (pH 7.4): 1.37; (5)ACD/BCF (pH 5.5): 6.47; (6)ACD/BCF (pH 7.4): 6.47; (7)ACD/KOC (pH 5.5): 132.47; (8)ACD/KOC (pH 7.4): 132.47; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.516; (13)Molar Refractivity: 46.56 cm³; (14)Molar Volume: 154 cm³; (15)Surface Tension: 38.4 dyne/cm; (16)Density: 1.208 g/cm³; (17)Flash Point: 125.5 °C; (18)Enthalpy of Vaporization: 50.18 kJ/mol; (19)Boiling Point: 283.8 °C at 760 mmHg; (20)Vapour Pressure: 0.00529 mmHg at 25°C.

Preparation: this chemical can be prepared by benzenesulfonyl chloride and ethanol. This reaction will need reagent pyridine. The reaction temperature is -5 ℃.

Uses of Ethyl benzenesulphonate: it can be used to produce benzenethiol. This reaction will need reagent PPh₃, I₂ and solvent benzene with reaction time of 10 min. The yield is about 88%.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCOS(=O)(=O)C1=CC=CC=C1
(2)InChI: InChI=1S/C8H10O3S/c1-2-11-12(9,10)8-6-4-3-5-7-8/h3-7H,2H2,1H3
(3)InChIKey: XDRMBCMMABGNMM-UHFFFAOYSA-N