1,1,1,2,2,3,3-heptafluoro-4-(prop-2-en-1-yloxy)butane

• ChemBase ID: 7031
• Molecular Formular: C7H7F7O
• Molecular Mass: 240.1187024
• Monoisotopic Mass: 240.03851238
• SMILES: C(COCC=C)(C(C(F)(F)F)(F)F)(F)F
• Canonical SMILES: C=CCOCC(C(C(F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C7H7F7O/c1-2-3-15-4-5(8,9)6(10,11)7(12,13)14/h2H,1,3-4H2
• InChIKey: OLXJWIOOAUUDHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,2,2,3,3-heptafluoro-4-(prop-2-en-1-yloxy)butane
• IUPAC Traditional name: 1,1,1,2,2,3,3-heptafluoro-4-(prop-2-en-1-yloxy)butane
• Synonyms: Allyl 1H,1H-heptafluorobutyl ether; Allyl 1H,1H-heptafluorobutyl ether 97%

Database IDs

• CAS Number: 648-42-0
• MDL Number: MFCD01862010
• PubChem SID: 160970338
• PubChem CID: 2737631

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2121809
• LogD (pH = 7.4): 3.2121809
• Log P: 3.2121809
• Molar Refractivity: 36.9613 cm^3
• Polarizability: 13.551506 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 105°C

Safety Information

• Storage Warning: Flammable; STORED UNDER ARGON
• TSCA Listed: false

Product Information

• Purity: 97%