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649-15-0

Basic Information
CAS No.: 649-15-0
Name: P-TOLUENESULFONYL-N,N-DIETHYLAMIDE
Article Data: 50
Molecular Structure:
Molecular Structure of 649-15-0 (P-TOLUENESULFONYL-N,N-DIETHYLAMIDE)
Formula: C11H17NO2S
Molecular Weight: 227.327
Synonyms: p-Toluenesulfonamide,N,N-diethyl- (6CI,7CI,8CI);4-Methyl-N,N-diethylbenzenesulfonamide;N,N-Diethyl-4-methylbenzenesulfonamide;N,N-Diethyl-p-toluenesulfonamide;NSC22501;
Density: 1.112 g/cm3
Melting Point: 60 °C
Boiling Point: 328.7 °C at 760 mmHg
Flash Point: 152.6 °C
PSA: 45.76000
LogP: 3.10630
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Specification

The CAS register number of Benzenesulfonamide,N,N-diethyl-4-methyl- is 649-15-0. It also can be called as N,N-Diethyl-p-toluenesulfonamide and the systematic name about this chemical is N,N-diethyl-4-methylbenzenesulfonamide. The molecular formula about this chemical is C11H17NO2S and the molecular weight is 227.32.

Physical properties about Benzenesulfonamide,N,N-diethyl-4-methyl- are: (1)ACD/LogP: 2.87; (2)ACD/LogD (pH 5.5): 2.87; (3)ACD/LogD (pH 7.4): 2.87; (4)ACD/BCF (pH 5.5): 89.81; (5)ACD/BCF (pH 7.4): 89.81; (6)ACD/KOC (pH 5.5): 870.54; (7)ACD/KOC (pH 7.4): 870.54; (8)#H bond acceptors: 3 ; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 45.76 Å2; (11)Index of Refraction: 1.524; (12)Molar Refractivity: 62.59 cm3; (13)Molar Volume: 204.2 cm3; (14)Polarizability: 24.81x10-24cm3; (15)Surface Tension: 38.3 dyne/cm; (16)Density: 1.112 g/cm3; (17)Flash Point: 152.6 °C; (18)Enthalpy of Vaporization: 57.11 kJ/mol; (19)Boiling Point: 328.7 °C at 760 mmHg; (20)Vapour Pressure: 0.000187 mmHg at 25 °C.

Preparation: this chemical can be prepared by methylbenzene and diethyl-sulfamoyl chloride. This reaction will need reagent of In(OTf)3 and solvent of 1,2-dichloro-ethane. The reaction time is 24 hours with reaction temperature of 100 °C. The yield is about 64%.

Uses of Benzenesulfonamide,N,N-diethyl-4-methyl-: it can be used to produce N,N-diethyl-4-trimethylsilanylmethyl-benzenesulfonamide with chloro-trimethyl-silane. This reaction will need reagent of n-BuLi, CD3OD and solvent of tetrahydrofuran, hexane, tetrahydrofuran, hexane. This reaction needs two steps. The reaction time is 1 hour with reaction temperature of 0 - 20 °C and 0 °C. The yield is about 64%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(c1ccc(cc1)C)N(CC)CC
(2)InChI: InChI=1/C11H17NO2S/c1-4-12(5-2)15(13,14)11-8-6-10(3)7-9-11/h6-9H,4-5H2,1-3H3
(3)InChIKey: AOJBACHWNDMRQP-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C11H17NO2S/c1-4-12(5-2)15(13,14)11-8-6-10(3)7-9-11/h6-9H,4-5H2,1-3H3
(5)Std. InChIKey: AOJBACHWNDMRQP-UHFFFAOYSA-N