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

• ChemBase ID: 11803
• Molecular Formular: C5H6ClF3O
• Molecular Mass: 174.5487496
• Monoisotopic Mass: 174.00592715
• SMILES: O(C(C(F)Cl)(F)F)CC=C
• Canonical SMILES: C=CCOC(C(Cl)F)(F)F
• InChI: InChI=1S/C5H6ClF3O/c1-2-3-10-5(8,9)4(6)7/h2,4H,1,3H2
• InChIKey: GUOLBKNVOPIGNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 380-44-9
• MDL Number: MFCD00039336
• PubChem SID: 160975110
• PubChem CID: 2778415

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6037009
• LogD (pH = 7.4): 2.6037009
• Log P: 2.6037009
• Molar Refractivity: 32.2192 cm^3
• Polarizability: 11.927657 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 109°C/750mm; 109.2°C/750mm
• Density: 1.25; 1.250
• Refractive Index: 1.369; 1.3694

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%