cyclohex-1-en-1-yl trifluoromethanesulfonate

• ChemBase ID: 98093
• Molecular Formular: C7H9F3O3S
• Molecular Mass: 230.2047696
• Monoisotopic Mass: 230.02244981
• SMILES: O(C1=CCCCC1)S(=O)(=O)C(F)(F)F
• Canonical SMILES: O=S(=O)(C(F)(F)F)OC1=CCCCC1
• InChI: InChI=1S/C7H9F3O3S/c8-7(9,10)14(11,12)13-6-4-2-1-3-5-6/h4H,1-3,5H2
• InChIKey: WVSCRRLWRRANJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclohex-1-en-1-yl trifluoromethanesulfonate
• IUPAC Traditional name: cyclohex-1-en-1-yl trifluoromethanesulfonate
• Synonyms: Cyclohex-1-en-1-yl triflate; 1-{[(Trifluoromethyl)sulphonyl]oxy}cyclohex-1-ene; Cyclohex-1-en-1-yl trifluoromethanesulphonate; 1-Cyclohexenyl trifluoromethanesulfonate; 1-环状己烯三氟甲烷磺酸

Database IDs

• CAS Number: 28075-50-5
• MDL Number: MFCD06411281
• PubChem SID: 24871697; 162084558
• PubChem CID: 319440

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9930117
• LogD (pH = 7.4): 2.9930117
• Log P: 2.9930117
• Molar Refractivity: 43.9718 cm^3
• Polarizability: 17.203844 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 84-87 °C/4 mmHg(lit.); 84-87°C/4mm
• Flash Point: 159.8 °F; 71 °C; 71°C
• Density: 1.315; 1.315 g/mL at 25 °C(lit.)

Safety Information

• Storage Warning: Irritant/Keep Cold/Store under Argon
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C7H9F3O3S

DETAILS

Sigma Aldrich - 480584

Packaging
5 g in glass bottle