chloromethyl chloranesulfonate

• ChemBase ID: 76886
• Molecular Formular: CH2Cl2O3S
• Molecular Mass: 164.99578
• Monoisotopic Mass: 163.91017028
• SMILES: O(S(=O)(=O)Cl)CCl
• Canonical SMILES: ClCOS(=O)(=O)Cl
• InChI: InChI=1S/CH2Cl2O3S/c2-1-6-7(3,4)5/h1H2
• InChIKey: PJBIHXWYDMFGCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: chloromethyl chloranesulfonate
• IUPAC Traditional name: chloromethyl chloranesulfonate
• Synonyms: Chloromethyl chlorosulfate; Chloromethyl sulphurochloridate; Chloromethoxysulphonyl chloride; Chloromethyl chlorosulphate; 氯甲基氯磺酸酯

Database IDs

• CAS Number: 49715-04-0
• EC Number: 256-442-1
• MDL Number: MFCD00041547
• PubChem SID: 24884216; 162041787
• PubChem CID: 2733556

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.915562
• LogD (pH = 7.4): 0.915562
• Log P: 0.915562
• Molar Refractivity: 26.4642 cm^3
• Polarizability: 11.647004 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 45-50 °C/10 mmHg; 45-50°C
• Density: 1.631; 1.631 g/mL at 25 °C
• Refractive Index: 1.448; n20/D 1.448

Safety Information

• Storage Warning: Corrosive/Harmful/Moisture Sensitive/Store under Argon/Keep Cold
• European Hazard Symbols: Corrosive (C)
• UN Number: 1760
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 22-34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS03; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H272-H302-H314
• GHS Precautionary statements: P220-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1760 8/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Linear Formula: ClCH2OSO2Cl

DETAILS

Sigma Aldrich - 656682

Application
Reagent for chloromethylation of Fmoc-protected amino acids without the generation of carcinogenic bis(chloromethyl)ether.1
Packaging
2 g in glass bottle