1,1,1,2,3,3,3-heptafluoro-2-methoxypropane

• ChemBase ID: 9615
• Molecular Formular: C4H3F7O
• Molecular Mass: 200.0548424
• Monoisotopic Mass: 200.00721226
• SMILES: C(OC)(C(F)(F)F)(C(F)(F)F)F
• Canonical SMILES: COC(C(F)(F)F)(C(F)(F)F)F
• InChI: InChI=1S/C4H3F7O/c1-12-2(5,3(6,7)8)4(9,10)11/h1H3
• InChIKey: HRXXERHTOVVTQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,2,3,3,3-heptafluoro-2-methoxypropane
• IUPAC Traditional name: 1,1,1,2,3,3,3-heptafluoro-2-methoxypropane
• Synonyms: Heptafluoroisopropyl methyl ether; Heptafluoroisopropyl methyl ether 99+%

Database IDs

• CAS Number: 13171-18-1
• MDL Number: MFCD01320702
• PubChem SID: 160972922
• PubChem CID: 2774925

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.665156
• LogD (pH = 7.4): 2.665156
• Log P: 2.665156
• Molar Refractivity: 23.6693 cm^3
• Polarizability: 8.893879 Å^3
• Polar Surface Area: 9.23 Å^2

PROPERTIES

Physical Property

• Boiling Point: 29°C; 29.3°C
• Density: 1.42; 1.420

Safety Information

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

Product Information

• Purity: 99%