(4-methylphenyl)methanesulfonyl chloride

• ChemBase ID: 19112
• Molecular Formular: C8H9ClO2S
• Molecular Mass: 204.67386
• Monoisotopic Mass: 204.00117821
• SMILES: c1c(ccc(c1)CS(=O)(=O)Cl)C
• Canonical SMILES: Cc1ccc(cc1)CS(=O)(=O)Cl
• InChI: InChI=1S/C8H9ClO2S/c1-7-2-4-8(5-3-7)6-12(9,10)11/h2-5H,6H2,1H3
• InChIKey: JALKUHLLMWYIAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methylphenyl)methanesulfonyl chloride
• IUPAC Traditional name: (4-methylphenyl)methanesulfonyl chloride
• Synonyms: 4-Methylbenzylsulfonyl chloride; alpha-p-Xylenesulfonyl chloride; (4-methylphenyl)methanesulfonyl chloride; 4-Methylbenzylsulfonyl chloride; 4-Methylbenzylsulphonyl chloride; alpha-p-Xylenesulphonyl chloride; (4-Methylphenyl)methylsulphonyl chloride; (4-Methylphenyl)methanesulfonyl chloride; 4-Methylbenzenemethanesulfonyl chloride; p-Methyl-α-toluenesulfonyl chloride; p-Tolylmethanesulfonyl chloride; 4-Methylbenzylsulfonyl chloride; α-(4-甲苯基)甲烷黄酰氯,tech; (4-甲基苯基)甲烷磺酰氯; (4-甲苯基)甲烷磺酰氯; 对甲基-α-甲苯磺酰氯; 对甲基苄磺酰氯; 4-甲基苄磺酰氯

Database IDs

• CAS Number: 51419-59-1
• MDL Number: MFCD01631931
• PubChem SID: 24884690; 160982419
• PubChem CID: 2794648

CALCULATED PROPERTIES

• Acid pKa: 19.295855
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1951065
• LogD (pH = 7.4): 2.1951065
• Log P: 2.1951065
• Molar Refractivity: 49.8808 cm^3
• Polarizability: 20.023472 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75-78°C; 76-80 °C; 80°C
• Hydrophobicity(logP): 0.934

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive; IRRITANT, KEEP COLD; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 22-34; 34
• Safety Statements: 20-26-36/37/39-45; 26-28-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 96%; 97%
• Linear Formula: H3CC6H4CH2SO2Cl

DETAILS

Sigma Aldrich - 664766

Packaging
1 g in glass bottle