4-methoxy-2,3,6-trimethylbenzene-1-sulfonyl chloride

• ChemBase ID: 152655
• Molecular Formular: C10H13ClO3S
• Molecular Mass: 248.72642
• Monoisotopic Mass: 248.02739296
• SMILES: Cc1cc(c(c(c1S(=O)(=O)Cl)C)C)OC
• Canonical SMILES: COc1cc(C)c(c(c1C)C)S(=O)(=O)Cl
• InChI: InChI=1S/C10H13ClO3S/c1-6-5-9(14-4)7(2)8(3)10(6)15(11,12)13/h5H,1-4H3
• InChIKey: DWLYVEYCCPEHLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-2,3,6-trimethylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-methoxy-2,3,6-trimethylbenzenesulfonyl chloride
• Synonyms: Mtr chloride; 4-Methoxy-2,3,6-trimethylbenzenesulfonyl chloride; 4-甲氧基-2,3,6-三甲基苯磺酰氯

Database IDs

• CAS Number: 80745-07-9
• EC Number: 000-000-0
• MDL Number: MFCD00038846
• Beilstein Number: 4867665
• PubChem SID: 24883985; 162246799
• PubChem CID: 562787

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3021417
• LogD (pH = 7.4): 3.3021417
• Log P: 3.3021417
• Molar Refractivity: 61.839 cm^3
• Polarizability: 24.219042 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56-59°C; 57-61 °C

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: 3; III
• 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 3
• Storage Temperature: -20°C

Product Information

• Purity: ≥95.0% (HPLC); tech. 90%
• Compostion: sulfur content, 12.2-13.5%
• Shipped in: wet ice
• Empirical Formula (Hill Notation): C10H13ClO3S

DETAILS

Sigma Aldrich - 65373

Other Notes
Protecting group reagent for amines especially ω-amine in arginine1
Packaging
10 g in glass bottle

REFERENCES

• Reagent for protection of the guanidino function of arginine residues in peptide synthesis: Chem. Pharm. Bull., 29, 2825 (10981). Compare 2,4,6-Triisopropylbenzenesulfonyl chloride, A11458 and 4-Methoxybenzenesulfonyl chloride, A13788. See Appendix 6.