octafluorohexanediamide

• ChemBase ID: 12045
• Molecular Formular: C6H4F8N2O2
• Molecular Mass: 288.0953856
• Monoisotopic Mass: 288.01450314
• SMILES: C(C(C(C(=O)N)(F)F)(F)F)(C(C(=O)N)(F)F)(F)F
• Canonical SMILES: NC(=O)C(C(C(C(C(=O)N)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C6H4F8N2O2/c7-3(8,1(15)17)5(11,12)6(13,14)4(9,10)2(16)18/h(H2,15,17)(H2,16,18)
• InChIKey: SVURUIRNGAQISR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octafluorohexanediamide
• IUPAC Traditional name: octafluorohexanediamide
• Synonyms: Octafluoroadipamide; Octafluoroadipamide; 2,2,3,3,4,4,5,5-Octafluorohexanediamide 97%; 2,2,3,3,4,4,5,5-Octafluorohexanediamide; 2,2,3,3,4,4,5,5-八氟己二酰二胺

Database IDs

• CAS Number: 355-66-8
• MDL Number: MFCD00446345
• PubChem SID: 24881642; 160975352
• PubChem CID: 314191

CALCULATED PROPERTIES

• Acid pKa: 4.6903424
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3873546
• LogD (pH = 7.4): 1.4776978
• Log P: 0.9249341
• Molar Refractivity: 36.755 cm^3
• Polarizability: 14.330136 Å^3
• Polar Surface Area: 86.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 240-242 °C (dec.)(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 97%
• Linear Formula: H2NCO(CF2)4CONH2

DETAILS

Sigma Aldrich - 596647

Packaging
10 g in glass bottle