4-ethoxy-1,1,2-trifluorobut-1-ene

• ChemBase ID: 99805
• Molecular Formular: C6H9F3O
• Molecular Mass: 154.1302696
• Monoisotopic Mass: 154.06054957
• SMILES: O(CC)CCC(=C(F)F)F
• Canonical SMILES: CCOCCC(=C(F)F)F
• InChI: InChI=1S/C6H9F3O/c1-2-10-4-3-5(7)6(8)9/h2-4H2,1H3
• InChIKey: SHZZRRYXRFZQBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxy-1,1,2-trifluorobut-1-ene
• IUPAC Traditional name: 4-ethoxy-1,1,2-trifluorobut-1-ene
• Synonyms: 5-Oxa-1,1,2-trifluorohept-1-ene; 4-Ethoxy-1,1,2-trifluorobut-1-ene

Database IDs

• MDL Number: MFCD00155787
• PubChem SID: 162086053
• PubChem CID: 2737150

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2271372
• LogD (pH = 7.4): 1.2271372
• Log P: 1.2271372
• Molar Refractivity: 43.0466 cm^3
• Polarizability: 11.716817 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 96°C

Safety Information

• Storage Warning: Irritant