3,5-dimethoxyphenyl trifluoromethanesulfonate

• ChemBase ID: 153027
• Molecular Formular: C9H9F3O5S
• Molecular Mass: 286.2249696
• Monoisotopic Mass: 286.01227905
• SMILES: COc1cc(cc(c1)OS(=O)(=O)C(F)(F)F)OC
• Canonical SMILES: COc1cc(cc(c1)OC)OS(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C9H9F3O5S/c1-15-6-3-7(16-2)5-8(4-6)17-18(13,14)9(10,11)12/h3-5H,1-2H3
• InChIKey: XCOBIQQRDHVTAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethoxyphenyl trifluoromethanesulfonate
• IUPAC Traditional name: 3,5-dimethoxyphenyl trifluoromethanesulfonate
• Synonyms: 3,5-Dimethoxyphenol trifluoromethanesulfonate; 3,5-Dimethoxyphenyl trifluoromethanesulfonate; 3,5-二甲氧基苯基三氟甲磺酸酯

Database IDs

• CAS Number: 60319-09-7
• MDL Number: MFCD04039976
• PubChem SID: 162247167; 24880980
• PubChem CID: 5044558

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: 21.783924 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 1.415 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4640(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Linear Formula: (CH3O)2C6H3OSO2CF3

DETAILS

Sigma Aldrich - 579262

Packaging
5 g in glass bottle