2,6-dimethoxyphenyl trifluoromethanesulfonate

• ChemBase ID: 140036
• Molecular Formular: C9H9F3O5S
• Molecular Mass: 286.2249696
• Monoisotopic Mass: 286.01227905
• SMILES: COc1cccc(c1OS(=O)(=O)C(F)(F)F)OC
• Canonical SMILES: COc1cccc(c1OS(=O)(=O)C(F)(F)F)OC
• InChI: InChI=1S/C9H9F3O5S/c1-15-6-4-3-5-7(16-2)8(6)17-18(13,14)9(10,11)12/h3-5H,1-2H3
• InChIKey: MMOZMBDXJRPZLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethoxyphenyl trifluoromethanesulfonate
• IUPAC Traditional name: 2,6-dimethoxyphenyl trifluoromethanesulfonate
• Synonyms: 2,6-Dimethoxyphenyl trifluoromethanesulfonate; 2,6-二甲氧基苯基三氟甲磺酸酯

Database IDs

• CAS Number: 60319-07-5
• MDL Number: MFCD06411304
• PubChem SID: 162234281; 24882893
• PubChem CID: 592708

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8686137
• LogD (pH = 7.4): 2.8686137
• Log P: 2.8686137
• Molar Refractivity: 54.1682 cm^3
• Polarizability: 21.787209 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 115 °C/0.2 mmHg(lit.); 115°C/0.2mm
• Flash Point: 206.6 °F; 97 °C; 97°C(207°F)
• Density: 1.376; 1.376 g/mL at 25 °C(lit.)
• Refractive Index: 1.4630; n20/D 1.4630(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36; 36/37/38
• Safety Statements: 23-26-37-60; 26
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501; P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H9F3O5S

DETAILS

Sigma Aldrich - 637874

Packaging
5 g in glass bottle