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

• ChemBase ID: 98143
• Molecular Formular: C9H5F5
• Molecular Mass: 208.128016
• Monoisotopic Mass: 208.03114126
• SMILES: Fc1c(c(c(c(c1F)F)F)F)/C=C/C
• Canonical SMILES: C/C=C/c1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C9H5F5/c1-2-3-4-5(10)7(12)9(14)8(13)6(4)11/h2-3H,1H3
• InChIKey: ARAOLTCZMIFYMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4,5-pentafluoro-6-(prop-1-en-1-yl)benzene
• IUPAC Traditional name: 1,2,3,4,5-pentafluoro-6-(prop-1-en-1-yl)benzene
• Synonyms: 1-(Perfluorophenyl)prop-1-ene; 1-(Pentafluorophenyl)prop-1-ene; 1,2,3,4,5-Pentafluoro-6-(prop-1-en-1-yl)benzene; trans-1-(Perfluorophenyl)prop-1-ene; trans-1-(Pentafluorophenyl)prop-1-ene; 1,2,3,4,5,-Pentafluoro-6-[(1E)-prop-1-en-1-yl]benzene

Database IDs

• CAS Number: 4683-67-4; 15948-70-6
• PubChem SID: 162084603
• PubChem CID: 15605809

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.8100924
• LogD (pH = 7.4): 3.8100924
• Log P: 3.8100924
• Molar Refractivity: 42.4998 cm^3
• Polarizability: 14.587544 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 154-162°C; 86°C
• Density: 1.374

Safety Information

• Storage Warning: Flammable/Harmful/Irritant

DETAILS

Apollo Scientific Ltd - PC51069

Mixture of E/Z isomers