ethyl 2,2,3,3,4,4,4-heptafluorobutanoate

• ChemBase ID: 96464
• Molecular Formular: C6H5F7O2
• Molecular Mass: 242.0915224
• Monoisotopic Mass: 242.01777694
• SMILES: O(C(=O)C(C(F)(F)C(F)(F)F)(F)F)CC
• Canonical SMILES: CCOC(=O)C(C(C(F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C6H5F7O2/c1-2-15-3(14)4(7,8)5(9,10)6(11,12)13/h2H2,1H3
• InChIKey: JVHJRIQPDBCRRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,2,3,3,4,4,4-heptafluorobutanoate
• IUPAC Traditional name: ethyl 2,2,3,3,4,4,4-heptafluorobutanoate
• Synonyms: ETHYL HEPTAFLUOROBUTYRATE; Heptafluorobutyric acid ethyl ester; Ethyl heptafluorobutyrate; Ethyl heptafluorobutyrate; Ethyl heptafluorobutanoate 98%; Ethyl perfluorobutyrate; 七氟丁酸乙酯; 七氟丁酸乙酯; 庚氟丁酸乙酯

Database IDs

• CAS Number: 356-27-4
• EC Number: 206-602-1
• MDL Number: MFCD00000434
• Beilstein Number: 1794634
• PubChem SID: 162083113; 24850489
• PubChem CID: 9644

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8129704
• LogD (pH = 7.4): 2.8129704
• Log P: 2.8129704
• Molar Refractivity: 32.5076 cm^3
• Polarizability: 12.447227 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 95-98°C; 95-98°C
• Flash Point: 14 °C; 14°C; 14°C(57°F); 57.2 °F
• Density: 1.396; 1.396 g/mL at 25 °C(lit.); 1.398
• Refractive Index: 1.3020; 1.3032; n20/D 1.302(lit.)

Safety Information

• Storage Warning: Highly Flammable/Irritant
• RTECS: ET4200000
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 3272; UN3272
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-36/37/38; R:10
• Safety Statements: 16-26-33-36; 16-26-33-37; S:9-16-29
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P210-P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3272 3/PG 2

Product Information

• Purity: 97%; 98%
• Linear Formula: CF3CF2CF2COOCH2CH3

DETAILS

MP Biomedicals - 05201923

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 175145

Packaging
25, 100 g in glass bottle

REFERENCES

• Perfluoroalkyl carboxylate esters undergo Wittig reactions with phosphorus ylides, leading to 1-perfluoroalkyl enol ethers, which are useful precursors of various fluorinated derivatives: J. Org. Chem., 57, 3807 (1992); Org. Synth., 75, 153 (1997). See Ethyl trifluoroacetate, A11520, for reaction scheme.