1,1,1,3,4,4,5,5,5-nonafluoropent-2-ene

• ChemBase ID: 98873
• Molecular Formular: C5HF9
• Molecular Mass: 232.0470688
• Monoisotopic Mass: 231.99345401
• SMILES: FC(/C=C(/C(C(F)(F)F)(F)F)\F)(F)F
• Canonical SMILES: F/C(=C\C(F)(F)F)/C(C(F)(F)F)(F)F
• InChI: InChI=1S/C5HF9/c6-2(1-3(7,8)9)4(10,11)5(12,13)14/h1H
• InChIKey: MZPZBRBIEBBNIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,3,4,4,5,5,5-nonafluoropent-2-ene
• IUPAC Traditional name: 1,1,1,3,4,4,5,5,5-nonafluoropent-2-ene
• Synonyms: 1,1,1,3,4,4,5,5,5-Nonafluoropent-2-ene,1429mzy; 2H-Perfluoropent-2-ene 97+%

Database IDs

• MDL Number: MFCD13176604
• PubChem SID: 162085216
• PubChem CID: 12530412

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.0849962
• LogD (pH = 7.4): 3.0849962
• Log P: 3.0849962
• Molar Refractivity: 27.9836 cm^3
• Polarizability: 9.730869 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 30-33°C
• Density: 1.500

Safety Information

• Storage Warning: Irritant/Light Sensitive

DETAILS

Apollo Scientific Ltd - PC6256

Mixture of cis/trans isomers, cylinder