ethyl 4,4,4-trifluorobut-2-ynoate

• ChemBase ID: 18093
• Molecular Formular: C6H5F3O2
• Molecular Mass: 166.0979096
• Monoisotopic Mass: 166.02416406
• SMILES: C(=O)(C#CC(F)(F)F)OCC
• Canonical SMILES: CCOC(=O)C#CC(F)(F)F
• InChI: InChI=1S/C6H5F3O2/c1-2-11-5(10)3-4-6(7,8)9/h2H2,1H3
• InChIKey: SFDRHPQGYUYYNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4,4,4-trifluorobut-2-ynoate
• IUPAC Traditional name: ethyl 4,4,4-trifluorobut-2-ynoate
• Synonyms: Ethyl 4,4,4-trifluoro-2-butynoate; Ethyl 4,4,4-trifluoro-2-butynoate; Ethyl 4,4,4-trifluorobut-2-ynoate 97%; 4,4,4-三氟丁炔-2-酸乙酯

Database IDs

• CAS Number: 79424-03-6
• MDL Number: MFCD00192167
• Beilstein Number: 3539414
• PubChem SID: 24889532; 160981400; 24865017
• PubChem CID: 3597254

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1188622
• LogD (pH = 7.4): 2.1188622
• Log P: 2.1188622
• Molar Refractivity: 31.735 cm^3
• Polarizability: 11.18368 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 96-98 °C(lit.); 96-98°C
• Flash Point: 42.8 °F; 6 °C; 6°C
• Density: 1.162; 1.162 g/mL at 25 °C(lit.)
• Refractive Index: 1.3510; n20/D 1.350; n20/D 1.350(lit.)

Safety Information

• Storage Warning: Highly Flammable/Irritant/Lachrymatory; KEEP COLD, LACHRYMATOR, FLAMMABLE
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 3272
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-36/37/38
• Safety Statements: 16-26-36/37/39
• TSCA Listed: false
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H319-H335
• GHS Precautionary statements: 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: ≥95.0% (GC); 97%; 98%
• Grade: purum
• Linear Formula: CF3C≡CCO2C2H5

DETAILS

Sigma Aldrich - 401455

Packaging
500 mg in glass bottle