1,3,3,3-tetrafluoro-1-methoxy-2-(trifluoromethyl)prop-1-ene

• ChemBase ID: 8084
• Molecular Formular: C5H3F7O
• Molecular Mass: 212.0655424
• Monoisotopic Mass: 212.00721226
• SMILES: C(=C(F)OC)(C(F)(F)F)C(F)(F)F
• Canonical SMILES: COC(=C(C(F)(F)F)C(F)(F)F)F
• InChI: InChI=1S/C5H3F7O/c1-13-3(6)2(4(7,8)9)5(10,11)12/h1H3
• InChIKey: FSDLLONBRLBIBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,3,3-tetrafluoro-1-methoxy-2-(trifluoromethyl)prop-1-ene
• IUPAC Traditional name: 1,3,3,3-tetrafluoro-1-methoxy-2-(trifluoromethyl)prop-1-ene
• Synonyms: 1,1,1,3-Tetrafluoro-2-(trifluoromethyl)-4-oxapent-2-ene; 1-Methoxyperfluoro(2-methylprop-1-ene); 1-Methoxy-1,3,3,3-tetrafluoro-2-(trifluoromethyl)prop-1-ene 97%

Database IDs

• CAS Number: 360-53-2
• MDL Number: MFCD00054679
• PubChem SID: 160971391
• PubChem CID: 9672

CALCULATED PROPERTIES

• Molar Refractivity: 38.7404 cm^3
• Polarizability: 10.252624 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5118961
• LogD (pH = 7.4): 2.5118961
• Log P: 2.5118961

PROPERTIES

Physical Property

• Boiling Point: 98-104°C
• Density: 1.508
• Refractive Index: 1.317

Safety Information

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

Product Information

• Purity: 97%