ChemicalBook--->CAS DataBase List--->51419-59-1

51419-59-1

51419-59-1 Structure

51419-59-1 Structure
IdentificationMore
[Name]

4-Methylbenzylsulfonyl chloride
[CAS]

51419-59-1
[Synonyms]

4-METHYLBENZENEMETHANESULFONYL CHLORIDE
4-METHYLBENZYLSULFONYL CHLORIDE
(4-METHYLPHENYL)METHANESULFONYL CHLORIDE
[(4-METHYLPHENYL)METHYL]SULFONYL CHLORIDE
P-METHYL-ALPHA-TOLUENESULFONYL CHLORIDE
P-TOLYL-METHANESULFONYL CHLORIDE
[(4-methylphenyl)methyl]sulphonyl chloride
4-Methylbenzylsulphonyl chloride, alpha-p-Xylenesulphonyl chloride
ɑ-p-Xylenesulfonyl chloride, 97%
p-Methyl-α-toluenesulfonyl chloride
(4-Methylphenyl)methanesulfonyl chloride, 4-Methylbenzenemethanesulfonyl chloride, p-Methyl-α-toluenesulfonyl chloride, p-Tolylmethanesulfonyl chloride
^a-p-Xylenesulfonyl chloride, 97%
[EINECS(EC#)]

200-258-5
[Molecular Formula]

C8H9ClO2S
[MDL Number]

MFCD01631931
[Molecular Weight]

204.67
[MOL File]

51419-59-1.mol
Chemical PropertiesBack Directory
[Melting point ]

76-80 °C
[Boiling point ]

305.2±21.0 °C(Predicted)
[density ]

1.325±0.06 g/cm3(Predicted)
[storage temp. ]

2-8°C
[form ]

solid
[Appearance]

White to off-white Solid
[Sensitive ]

Moisture Sensitive
[InChI]

1S/C8H9ClO2S/c1-7-2-4-8(5-3-7)6-12(9,10)11/h2-5H,6H2,1H3
[InChIKey]

JALKUHLLMWYIAT-UHFFFAOYSA-N
[SMILES]

Cc1ccc(CS(Cl)(=O)=O)cc1
[CAS DataBase Reference]

51419-59-1(CAS DataBase Reference)
Safety DataBack Directory
[Hazard Codes ]

C,Xi
[Risk Statements ]

R22:Harmful if swallowed.
R34:Causes burns.
[Safety Statements ]

S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S28:After contact with skin, wash immediately with plenty of ... (to be specified by the manufacturer) .
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection .
S45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible) .
[RIDADR ]

UN 3261 8/PG 2
[WGK Germany ]

3
[HazardClass ]

8
[PackingGroup ]

II
[HS Code ]

29049090
[Storage Class]

8A - Combustible corrosive hazardous materials
[Hazard Classifications]

Acute Tox. 4 Oral
Skin Corr. 1B
Hazard InformationBack Directory
[Uses]

4-Methylbenzylsulfonyl chloride is a useful reactant for the synthesis of (R)-1-alkyl-substituted tetrahydro-ss-carbolines.
[Synthesis Reference(s)]

Tetrahedron Letters, 25, p. 4553, 1984 DOI: 10.1016/S0040-4039(01)81491-X
[Synthesis]

Carbamimidothioic acid,(4-methylphenyl)methyl ester, hydrochloride (1:1)

940-63-6

4-Methylbenzylsulfonyl chloride

51419-59-1

GENERAL METHOD: Alkyl halide (or sulfate) (5 mmol) was heated at reflux with thiourea (0.381 g, 5 mmol) in ethanol (5 mL) for 1 hour. Upon completion of the reaction, the solvent was removed under vacuum and the residue was washed with ether (3 x 5 mL) to afford the corresponding S-alkyl isothiourea salt as a white solid in near quantitative yield. Without further purification, the resulting product was transferred to a three-necked round-bottomed flask equipped with a thermometer and a charging funnel and placed in an ice bath. Water (0.45 mL) and acetonitrile (10 mL) were then added. A solution of tert-butyl hypochlorite (2.86 mL) in acetonitrile (5 mL) was added slowly and dropwise to the mixture under vigorous stirring, controlling the reaction temperature in the range of 0-20°C. After the dropwise addition, the reaction mixture was continued to be stirred for 30 minutes. At the end of the reaction, the solvent was removed under vacuum, ether (15 mL) was added to dissolve the residue, the organic phase was washed with water (2 x 10 mL), dried over anhydrous sodium sulfate, and finally concentrated under vacuum to give high purity 4-methylbenzylsulfonyl chloride. The product can be further purified by petroleum ether-ethyl acetate mixed solvent recrystallization.

[References]

[1] Synthesis (Germany), 2015, vol. 47, # 20, p. 3186 - 3190
[2] European Journal of Organic Chemistry, 2012, # 26, p. 5028 - 5037,10
[3] European Journal of Organic Chemistry, 2012, # 26, p. 5028 - 5037
[4] Journal of the American Chemical Society, 1987, vol. 109, # 24, p. 7472 - 7477
[5] Synthesis (Germany), 2013, vol. 45, # 12, p. 1675 - 1682
Spectrum DetailBack Directory
[Spectrum Detail]

4-Methylbenzylsulfonyl chloride(51419-59-1)1HNMR
Well-known Reagent Company Product InformationBack Directory
[Acros Organics]

(4-methylphenyl)methanesulfonyl chloride(51419-59-1)
[Alfa Aesar]

alpha-p-Xylenesulfonyl chloride, 97%(51419-59-1)
[Sigma Aldrich]

51419-59-1(sigmaaldrich)
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