CAS No.106058-85-9,3-Acetyl-1-(p-tolylsulfonyl)pyrrole Suppliers

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Basic Information

Molecular Structure:
CAS No.:	106058-85-9
Name:	3-Acetyl-1-(p-tolylsulfonyl)pyrrole
Article Data:	13

Formula:	C₁₃H₁₃NO₃S
Molecular Weight:	263.317
Synonyms:	1-[1-(4-Methylphenyl)sulfonylpyrrol-3-yl]ethanone;3-Acetyl-1-tosylpyrrole;
Density:	1.24 g/cm³
Melting Point:	68-72 °C
Boiling Point:	442.1 °C at 760 mmHg
Flash Point:	221.1 °C
Hazard Symbols:	R36/37/38:;
Risk Codes:	36/37/38
Safety:	26-36/37/39
PSA:	64.52000
LogP:	3.31690

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Specification

The 3-Acetyl-1-(p-tolylsulfonyl)pyrrole, with the CAS registry number 106058-85-9, is also known as 3-Acetyl-1-tosylpyrrole. It belongs to the product categories of azoles; blocks. This chemical's molecular formula is C₁₃H₁₃NO₃S and molecular weight is 263.31. What's more, its systematic name is 1-[1-(4-Methylphenyl)sulfonylpyrrol-3-yl]ethanone.

Physical properties of 3-ACETYL-1-(P-TOLYLSULFONYL)PYRROLE are: (1)ACD/LogP: 2.18; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.18; (4)ACD/LogD (pH 7.4): 2.18; (5)ACD/BCF (pH 5.5): 26.62; (6)ACD/BCF (pH 7.4): 26.62; (7)ACD/KOC (pH 5.5): 364.6; (8)ACD/KOC (pH 7.4): 364.6; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 64.52 Å²; (13)Index of Refraction: 1.591; (14)Molar Refractivity: 71.54 cm³; (15)Molar Volume: 211.5 cm³; (16)Polarizability: 28.36×10^-24 cm³; (17)Surface Tension: 46.5 dyne/cm; (18)Density: 1.24 g/cm³; (19)Flash Point: 221.1 °C; (20)Enthalpy of Vaporization: 69.95 kJ/mol; (21)Boiling Point: 442.1 °C at 760 mmHg; (22)Vapour Pressure: 5.18E-08 mmHg at 25 °C.

Preparation: this chemical can be prepared by acetic acid anhydride and 1-(toluene-4-sulfonyl)-pyrrole at the ambient temperature. This reaction will also need catalyst AlCl₃. The yield is about 90%.

Uses of 3-Acetyl-1-(p-tolylsulfonyl)pyrrole: it can be used to produce 2-[1-(toluene-4-sulfonyl)-1H-pyrrol-3-yl]-propan-2-ol at 0 °C. It will need reagent methylmagnesium bromide and solvent diethyl ether/tetrahydrofuran with the reaction time of 15 min. The yield is about 86%.

When you are using this chemical, please be cautious about it as the following:
It 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. When using it, you need wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2C=CC(=C2)C(=O)C
(2)InChI: InChI=1S/C13H13NO3S/c1-10-3-5-13(6-4-10)18(16,17)14-8-7-12(9-14)11(2)15/h3-9H,1-2H3
(3)InChIKey: NDOSNRLQNYYVKV-UHFFFAOYSA-N