2,3,5,6-tetramethylbenzene-1-sulfonyl chloride

• ChemBase ID: 118895
• Molecular Formular: C10H13ClO2S
• Molecular Mass: 232.72702
• Monoisotopic Mass: 232.03247834
• SMILES: S(=O)(=O)(c1c(c(cc(c1C)C)C)C)Cl
• Canonical SMILES: Cc1cc(C)c(c(c1C)S(=O)(=O)Cl)C
• InChI: InChI=1S/C10H13ClO2S/c1-6-5-7(2)9(4)10(8(6)3)14(11,12)13/h5H,1-4H3
• InChIKey: ZCXRROBIIMQMHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,5,6-tetramethylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 2,3,5,6-tetramethylbenzenesulfonyl chloride
• Synonyms: 2,3,5,6-tetramethylbenzenesulfonyl chloride; 2,3,5,6-Tetramethylbenzenesulfonyl chloride; 2,3,5,6-四甲基苯磺酰氯

Database IDs

• CAS Number: 60706-63-0
• MDL Number: MFCD00014723
• Beilstein Number: 1876644
• PubChem SID: 162102824
• PubChem CID: 143740

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9732344
• LogD (pH = 7.4): 3.9732344
• Log P: 3.9732344
• Molar Refractivity: 60.417 cm^3
• Polarizability: 23.42851 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97-101°C
• Partition Coefficient: 3.277

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 95+%; 98%

REFERENCES

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