2-(2-methoxyethoxy)ethyl 2-(chlorosulfonyl)benzoate

• ChemBase ID: 143237
• Molecular Formular: C12H15ClO6S
• Molecular Mass: 322.7619
• Monoisotopic Mass: 322.02778688
• SMILES: COCCOCCOC(=O)c1ccccc1S(=O)(=O)Cl
• Canonical SMILES: COCCOCCOC(=O)c1ccccc1S(=O)(=O)Cl
• InChI: InChI=1S/C12H15ClO6S/c1-17-6-7-18-8-9-19-12(14)10-4-2-3-5-11(10)20(13,15)16/h2-5H,6-9H2,1H3
• InChIKey: TVQUWKKLSJIKOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyethoxy)ethyl 2-(chlorosulfonyl)benzoate
• IUPAC Traditional name: 2-(2-methoxyethoxy)ethyl 2-(chlorosulfonyl)benzoate
• Synonyms: 2-(2-Methoxyethoxy)ethyl 2-(chlorosulfonyl)benzoate; 2-(2-甲氧基乙氧基)乙基 2-(氯磺酰)苯甲酸酯

Database IDs

• CAS Number: 866942-11-2
• MDL Number: MFCD16621478
• PubChem SID: 162237458
• PubChem CID: 11529881

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8290747
• LogD (pH = 7.4): 1.8290747
• Log P: 1.8290747
• Molar Refractivity: 74.3645 cm^3
• Polarizability: 29.705423 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 1.525 g/mL at 25 °C
• Refractive Index: n20/D 1.312

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 2
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 20/22-34
• Safety Statements: 23-26-36/37/39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314-H332
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• RID/ADR: UN 3265 8/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H16ClO6S

DETAILS

Sigma Aldrich - 721255

Packaging
1, 5 g in glass bottle
Legal Information
U.S. Pat. Pending, 11/667,414