4-(heptadecafluorooctyl)aniline

• ChemBase ID: 152414
• Molecular Formular: C14H6F17N
• Molecular Mass: 511.1769944
• Monoisotopic Mass: 511.02287894
• SMILES: c1cc(ccc1C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)N
• Canonical SMILES: Nc1ccc(cc1)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C14H6F17N/c15-7(16,5-1-3-6(32)4-2-5)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h1-4H,32H2
• InChIKey: ZQTZVMUNYIDMJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(heptadecafluorooctyl)aniline
• IUPAC Traditional name: 4-(heptadecafluorooctyl)aniline
• Synonyms: 4-(Perfluorooctyl)aniline; 4-(Heptadecafluorooctyl)aniline; 4-全氟辛基苯胺; 4-(十七氟辛基)苯胺

Database IDs

• CAS Number: 83766-52-3
• PubChem SID: 24857236; 162246559
• PubChem CID: 3457302

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 6.922854
• LogD (pH = 7.4): 6.926619
• Log P: 6.926667
• Molar Refractivity: 69.4081 cm^3
• Polarizability: 25.421734 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 42-47 °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: ≥95.0% (GC)
• Empirical Formula (Hill Notation): C14H6F17N

DETAILS

Sigma Aldrich - 28623

Other Notes
Building block for introducing a 4-perfluoroalkylaryl moiety1,2,3
Packaging
10 g in glass bottle