ethyl 2-(trifluoromethanesulfonyloxy)cyclopent-1-ene-1-carboxylate

• ChemBase ID: 95510
• Molecular Formular: C9H11F3O5S
• Molecular Mass: 288.2408496
• Monoisotopic Mass: 288.02792911
• SMILES: S(=O)(=O)(C(F)(F)F)OC1=C(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1=C(CCC1)OS(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C9H11F3O5S/c1-2-16-8(13)6-4-3-5-7(6)17-18(14,15)9(10,11)12/h2-5H2,1H3
• InChIKey: ZFLPJHGXVFJDCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(trifluoromethanesulfonyloxy)cyclopent-1-ene-1-carboxylate
• IUPAC Traditional name: ethyl 2-(trifluoromethanesulfonyloxy)cyclopent-1-ene-1-carboxylate
• Synonyms: Ethyl 2-{[(trifluoromethyl)sulphonyl]oxy}cyclopent-1-ene-1-carboxylate; Ethyl 2-(trifluoromethylsulfonyloxy)-1-cyclopentene-1-carboxylate; 2-(三氟甲基磺酰氧基)-1-环戊烯-1-甲酸乙酯

Database IDs

• CAS Number: 122539-74-6
• MDL Number: MFCD00209586
• PubChem SID: 162082159
• PubChem CID: 2779887

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7195323
• LogD (pH = 7.4): 2.7195323
• Log P: 2.7195323
• Molar Refractivity: 54.8877 cm^3
• Polarizability: 21.774454 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 74 °C/0.5 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.35 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.428(lit.)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H11F3O5S