2,2,3,3,4,4,5,5,5-nonafluoropentanal hydrate

• ChemBase ID: 12353
• Molecular Formular: C5H3F9O2
• Molecular Mass: 266.0617488
• Monoisotopic Mass: 265.99893332
• SMILES: C(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F.O
• Canonical SMILES: O=CC(C(C(C(F)(F)F)(F)F)(F)F)(F)F.O
• InChI: InChI=1S/C5HF9O.H2O/c6-2(7,1-15)3(8,9)4(10,11)5(12,13)14;/h1H;1H2
• InChIKey: UZESRIBVQIPIHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,3,4,4,5,5,5-nonafluoropentanal hydrate
• IUPAC Traditional name: 2,2,3,3,4,4,5,5,5-nonafluoropentanal hydrate
• Synonyms: Nonafluoropentanal hydrate

Database IDs

• CAS Number: 355-30-6
• MDL Number: MFCD04115826
• PubChem SID: 160975660
• PubChem CID: 2769666

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.852295
• LogD (pH = 7.4): 2.852295
• Log P: 2.852295
• Molar Refractivity: 26.7325 cm^3
• Polarizability: 10.304401 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false