Name: 4-TOLUENESULFONYLACETIC ACID
SKU: 3937-96-0

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Basic Information

Molecular Structure:
CAS No.:	3937-96-0
Name:	4-TOLUENESULFONYLACETIC ACID
Article Data:	17

Formula:	C₉H₁₀O₄S
Molecular Weight:	214.242
Synonyms:	OTAVA-BB BB7119750090;P-TOLUENESULFONYLACETIC ACID;P-TOLUENESULPHONYLACETIC ACID;RARECHEM AL BO 0425;AKOS BBS-00002846;4-TOLUENESULFONYLACETIC ACID;(4-tolylsulphonyl)acetic acid;3-Toluenesulfonylaceticacid
EINECS:	223-518-0
Density:	1.35 g/cm³
Melting Point:	117 °C
Boiling Point:	450.4 °C at 760 mmHg
Flash Point:	226.2 °C
Solubility:	Insoluble in water.
Appearance:	white solid
Hazard Symbols:	R36/37/38:Irritating to eyes, respiratory system and skin.;
Risk Codes:	R36/37/38
Safety:	26-36/37/39
PSA:	79.82000
LogP:	1.93410

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Specification

The Acetic acid,2-[(4-methylphenyl)sulfonyl]- is an organic compound with the formula C₉H₁₀O₄S. The IUPAC name of this chemical is 2-(4-methylphenyl)sulfonylacetic acid. With the CAS registry number 3937-96-0, it is also named as [(4-Methylphenyl)sulfonyl]acetic acid. Besides, it should be stored in a dark closed and well-ventilated place.

Physical properties about Acetic acid,2-[(4-methylphenyl)sulfonyl]- are: (1)ACD/LogP: 0.93; (2)ACD/LogD (pH 5.5): -1.95; (3)ACD/LogD (pH 7.4): -2.79; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 68.82 Å²; (12)Index of Refraction: 1.557; (13)Molar Refractivity: 51.1 cm³; (14)Molar Volume: 158.6 cm³; (15)Polarizability: 20.25×10^-24cm³; (16)Surface Tension: 50.9 dyne/cm; (17)Density: 1.35 g/cm³; (18)Flash Point: 226.2 °C; (19)Enthalpy of Vaporization: 74.74 kJ/mol; (20)Boiling Point: 450.4 °C at 760 mmHg; (21)Vapour Pressure: 6.72E-09 mmHg at 25°C.

Preparation: this chemical can be prepared by p-tolylsulfanyl-acetic acid. This reaction will need reagent glacial acetic acid, hydrogen peroxide with reaction temperature of 20 °C.

Uses of Acetic acid,2-[(4-methylphenyl)sulfonyl]-: it can be used to produce 1-methanesulfonyl-4-methyl-benzene. It will need reagent concentrated KOH-solution.

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

You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(c1ccc(cc1)C)CC(=O)O
(2)InChI: InChI=1/C9H10O4S/c1-7-2-4-8(5-3-7)14(12,13)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
(3)InChIKey: AQDHXMBUTDLAMD-UHFFFAOYAL
(4)Std. InChI: InChI=1S/C9H10O4S/c1-7-2-4-8(5-3-7)14(12,13)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
(5)Std. InChIKey: AQDHXMBUTDLAMD-UHFFFAOYSA-N