CAS No.52499-94-2,PENTAMETHYLBENZENESULFONYL CHLORIDE Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	52499-94-2
Name:	PENTAMETHYLBENZENESULFONYL CHLORIDE

Formula:	C₁₁H₁₅ClO₂S
Molecular Weight:	246.758
Synonyms:	Benzenesulfonylchloride, pentamethyl- (9CI);2,3,4,5,6-Pentamethylbenzene-1-sulfonyl chloride;2,3,4,5,6-Pentamethylbenzenesulfonyl chloride;Pentamethylbenzenesulfonylchloride;Pentamethylphenylsulfonyl chloride;
EINECS:	257-968-4
Density:	1.189 g/cm³
Melting Point:	81-85 °C(lit.)
Boiling Point:	362.5 °C at 760 mmHg
Flash Point:	173 °C
Hazard Symbols:	C
Risk Codes:	34
Safety:	26-36/37/39-45
Transport Information:	UN 3261 8/PG 2
PSA:	42.52000
LogP:	4.23690

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- China (Mainland)(20)
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Specification

The CAS register number of Benzenesulfonylchloride, 2,3,4,5,6-pentamethyl- is 52499-94-2. It also can be called as 2,3,4,5,6-Pentamethylbenzene-1-sulfonyl chloride and the systematic name about this chemical is pentamethylbenzenesulfonyl chloride. The molecular formula about this chemical is C₁₁H₁₅ClO₂S and the molecular weight is 246.75. It belongs to the following product categories which include Organic Building Blocks; Sulfonyl Halides; Sulfur Compounds and so on.

Physical properties about Benzenesulfonylchloride, 2,3,4,5,6-pentamethyl- are: (1)ACD/LogP: 4.29; (2)ACD/LogD (pH 5.5): 4.29; (3)ACD/LogD (pH 7.4): 4.29; (4)ACD/BCF (pH 5.5): 1068.05; (5)ACD/BCF (pH 7.4): 1068.05; (6)ACD/KOC (pH 5.5): 5122.31; (7)ACD/KOC (pH 7.4): 5122.31; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 42.52 Å²; (11)Index of Refraction: 1.524; (12)Molar Refractivity: 63.51 cm³; (13)Molar Volume: 207.4 cm³; (14)Polarizability: 25.17x10^-24cm³; (15)Surface Tension: 37.5 dyne/cm; (16)Density: 1.189 g/cm³; (17)Flash Point: 173 °C; (18)Enthalpy of Vaporization: 58.45 kJ/mol; (19)Boiling Point: 362.5 °C at 760 mmHg; (20)Vapour Pressure: 4.03E-05 mmHg at 25 °C.

Preparation: this chemical can be prepared by pentamethylbenzene. This reaction will need reagent of chloroform, chlorosulfuric acid.

Uses of Benzenesulfonylchloride, 2,3,4,5,6-pentamethyl-: it can be used to produce Neophyl pentamethylbenzenesulfonate with 2-methyl-2-phenyl-propan-1-ol. This reaction will need solvent of pyridine. The reaction time is 24 hours with reaction temperature of 0 - 5 °C. The yield is about 48%.

When you are using this chemical, please be cautious about it as the following:
This chemical can cause burns. If you want to use it, wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.) 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: ClS(=O)(=O)c1c(c(c(c(c1C)C)C)C)C
(2)InChI: InChI=1/C11H15ClO2S/c1-6-7(2)9(4)11(15(12,13)14)10(5)8(6)3/h1-5H3
(3)InChIKey: VDBXRBKVRRJRRW-UHFFFAOYAP
(4)Std. InChI: InChI=1S/C11H15ClO2S/c1-6-7(2)9(4)11(15(12,13)14)10(5)8(6)3/h1-5H3
(5)Std. InChIKey: VDBXRBKVRRJRRW-UHFFFAOYSA-N