pentamethylbenzene-1-sulfonyl chloride

• ChemBase ID: 81036
• Molecular Formular: C11H15ClO2S
• Molecular Mass: 246.7536
• Monoisotopic Mass: 246.0481284
• SMILES: S(=O)(=O)(c1c(c(c(c(c1C)C)C)C)C)Cl
• Canonical SMILES: Cc1c(C)c(C)c(c(c1C)S(=O)(=O)Cl)C
• InChI: InChI=1S/C11H15ClO2S/c1-6-7(2)9(4)11(15(12,13)14)10(5)8(6)3/h1-5H3
• InChIKey: VDBXRBKVRRJRRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentamethylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: pentamethylbenzenesulfonyl chloride
• Synonyms: 2,3,4,5,6-pentamethylbenzene-1-sulphonyl chloride; Pentamethylbenzenesulfonyl chloride; 五甲基苯磺酰氯

Database IDs

• CAS Number: 52499-94-2
• EC Number: 257-968-4
• MDL Number: MFCD00014722
• Beilstein Number: 2844881
• PubChem SID: 24880232; 162068155
• PubChem CID: 590180

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.4866557
• LogD (pH = 7.4): 4.4866557
• Log P: 4.4866557
• Molar Refractivity: 65.4582 cm^3
• Polarizability: 25.18729 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78-82°C; 81-85 °C(lit.)

Safety Information

• Storage Warning: 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: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: 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

Product Information

• Purity: 97%; 98+%
• Linear Formula: C6(CH3)5SO2Cl

DETAILS

Sigma Aldrich - 565369

Packaging
5 g in glass bottle

REFERENCES

• Hindered sulfonyl chloride, compare 2,4,6-Triisopropylbenzenesulfonyl chloride, A11458, and Mesitylene-2-sulfonyl chloride, A11775, used in nucleotide coupling.