2-iodo-N-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)acetamide

• ChemBase ID: 140558
• Molecular Formular: C11H9F13INO
• Molecular Mass: 545.0789716
• Monoisotopic Mass: 544.95212877
• SMILES: C(CC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CNC(=O)CI
• Canonical SMILES: ICC(=O)NCCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C11H9F13INO/c12-6(13,2-1-3-26-5(27)4-25)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h1-4H2,(H,26,27)
• InChIKey: SAQMTNGZQLPXJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-iodo-N-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)acetamide
• IUPAC Traditional name: 2-iodo-N-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)acetamide
• Synonyms: N-[(3-Perfluorohexyl)propyl]iodoacetamide; N-(4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluorononyl)iodoacetamide; N-[(3-全氟己基)-丙基]-碘乙酰胺; N-[(3-全氟己基)丙基]碘乙酰胺; N-(4,4,5,5,6,6,7,7,8,8,9,9,9-十三氟壬基)碘乙酰胺

Database IDs

• CAS Number: 852527-50-5
• MDL Number: MFCD09265202
• PubChem SID: 24873810; 162234802
• PubChem CID: 11387213

CALCULATED PROPERTIES

• Acid pKa: 8.832049
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.9457
• LogD (pH = 7.4): 4.931937
• Log P: 4.9458795
• Molar Refractivity: 70.8569 cm^3
• Polarizability: 27.268171 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 66-70 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97%
• Empirical Formula (Hill Notation): C11H9F13INO

DETAILS

Sigma Aldrich - 51526

Packaging
5, 25 mg in glass bottle
Legal Information
Product of Fluorous Technologies, Inc. Use of this compound may be protected by U.S. patents 6,156,896; 5,859,247; 5,777,121 and 6,673,539.