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

• ChemBase ID: 11810
• Molecular Formular: C5H7F3O
• Molecular Mass: 140.1036896
• Monoisotopic Mass: 140.0448995
• SMILES: O(CC(F)(F)F)CC=C
• Canonical SMILES: C=CCOCC(F)(F)F
• InChI: InChI=1S/C5H7F3O/c1-2-3-9-4-5(6,7)8/h2H,1,3-4H2
• InChIKey: NOTCQEKRIPQPAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,2,2-trifluoroethoxy)prop-1-ene
• IUPAC Traditional name: 3-(2,2,2-trifluoroethoxy)prop-1-ene
• Synonyms: Allyl 2,2,2-trifluoroethyl ether; 3-(2,2,2-trifluoroethoxy)prop-1-ene

Database IDs

• CAS Number: 1524-54-5
• MDL Number: MFCD01727348
• PubChem SID: 160975117
• PubChem CID: 15208

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8108954
• LogD (pH = 7.4): 1.8108954
• Log P: 1.8108954
• Molar Refractivity: 27.6253 cm^3
• Polarizability: 9.942092 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 54-57°C; 54-59°C
• Hydrophobicity(logP): 1.874

Safety Information

• Storage Warning: Flammable; IRRITANT, FLAMMABLE
• TSCA Listed: false

Product Information

• Purity: 95%; 97%

DETAILS

Apollo Scientific Ltd - PC3892

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