1,2,3,4,5-pentafluoro-6-(prop-2-en-1-yloxy)benzene

• ChemBase ID: 15246
• Molecular Formular: C9H5F5O
• Molecular Mass: 224.127416
• Monoisotopic Mass: 224.02605588
• SMILES: O(c1c(c(c(c(c1F)F)F)F)F)CC=C
• Canonical SMILES: C=CCOc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C9H5F5O/c1-2-3-15-9-7(13)5(11)4(10)6(12)8(9)14/h2H,1,3H2
• InChIKey: MYRHORGTVILPRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4,5-pentafluoro-6-(prop-2-en-1-yloxy)benzene
• IUPAC Traditional name: 1,2,3,4,5-pentafluoro-6-(prop-2-en-1-yloxy)benzene
• Synonyms: Allyl pentafluorophenyl ether; 1,2,3,4,5-Pentafluoro-6-(prop-2-en-1-yloxy)benzene; Allyloxyperfluorobenzene 97%

Database IDs

• CAS Number: 33104-02-8
• MDL Number: MFCD06245758
• PubChem SID: 160978553
• PubChem CID: 2769642

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.260334
• LogD (pH = 7.4): 3.260334
• Log P: 3.260334
• Molar Refractivity: 42.7659 cm^3
• Polarizability: 15.324055 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 59°C/12mm; 64°C/20mm
• Flash Point: 76°C

Safety Information

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