3-(1,1,2,2-tetrafluoroethoxy)prop-1-ene

• ChemBase ID: 98709
• Molecular Formular: C5H6F4O
• Molecular Mass: 158.0941528
• Monoisotopic Mass: 158.03547769
• SMILES: O(CC=C)C(C(F)F)(F)F
• Canonical SMILES: C=CCOC(C(F)F)(F)F
• InChI: InChI=1S/C5H6F4O/c1-2-3-10-5(8,9)4(6)7/h2,4H,1,3H2
• InChIKey: DTDFWYZVBJYVPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,1,2,2-tetrafluoroethoxy)prop-1-ene
• IUPAC Traditional name: 3-(1,1,2,2-tetrafluoroethoxy)prop-1-ene
• Synonyms: Allyl 1,1,2,2-tetrafluoroethyl ether 98%; 2-Propenyl 2H-tetrafluoroethyl ether; Allyl 1,1,2,2-tetrafluoroethyl ether; 烯丙基-1,1,2,2-四氟乙基醚

Database IDs

• CAS Number: 1428-33-7
• EC Number: 215-847-3
• MDL Number: MFCD00043822
• PubChem SID: 162085091
• PubChem CID: 74026

CALCULATED PROPERTIES

• Acid pKa: 18.878899
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1702738
• LogD (pH = 7.4): 2.1702738
• Log P: 2.1702738
• Molar Refractivity: 27.3007 cm^3
• Polarizability: 9.955445 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 76-78°C
• Flash Point: 23 °F; -5 °C
• Density: 1.2
• Refractive Index: 1.328

Safety Information

• Storage Warning: Flammable
• European Hazard Symbols: Flammable (F); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 11-20/21/22-36/37/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P210-P261-P280-P305 + P351 + P338

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C5H6F4O