1,1,1,2,2,3,5,5,5-nonafluoropentane

• ChemBase ID: 99964
• Molecular Formular: C5H3F9
• Molecular Mass: 234.0629488
• Monoisotopic Mass: 234.00910408
• SMILES: FC(F)(F)C(F)(C(CC(F)(F)F)F)F
• Canonical SMILES: FC(C(C(F)(F)F)(F)F)CC(F)(F)F
• InChI: InChI=1S/C5H3F9/c6-2(1-3(7,8)9)4(10,11)5(12,13)14/h2H,1H2
• InChIKey: ODOQEDLJVNKDMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,2,2,3,5,5,5-nonafluoropentane
• IUPAC Traditional name: 1,1,1,2,2,3,5,5,5-nonafluoropentane
• Synonyms: Nonafluoropentane 85%

Database IDs

• MDL Number: MFCD09258989
• PubChem SID: 162086210
• PubChem CID: 2775834

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.1424606
• LogD (pH = 7.4): 3.1424606
• Log P: 3.1424606
• Molar Refractivity: 26.2594 cm^3
• Polarizability: 9.974464 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: none°C

Safety Information

• Storage Warning: Flammable

DETAILS

Apollo Scientific Ltd - PC8067

Mixture of 2H,3H,3H- and 2H,2H,3H- isomers