3-(heptadecafluorooctyl)aniline

• ChemBase ID: 152447
• Molecular Formular: C14H6F17N
• Molecular Mass: 511.1769944
• Monoisotopic Mass: 511.02287894
• SMILES: c1cc(cc(c1)N)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
• Canonical SMILES: Nc1cccc(c1)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(16,5-2-1-3-6(32)4-5)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: FQQMUCAKAYUZFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(heptadecafluorooctyl)aniline
• IUPAC Traditional name: 3-(heptadecafluorooctyl)aniline
• Synonyms: 3-(Perfluorooctyl)aniline; 3-(Heptadecafluorooctyl)aniline; 3-(全氟辛基)苯胺; 3-(十七氟辛基)苯胺

Database IDs

• CAS Number: 119489-67-7
• MDL Number: MFCD03791092
• Beilstein Number: 6023253
• PubChem SID: 162246592; 24886497
• PubChem CID: 4245356

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 6.92478
• LogD (pH = 7.4): 6.9266434
• Log P: 6.926667
• Molar Refractivity: 69.4081 cm^3
• Polarizability: 25.421793 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 33-38 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥95.0%
• Empirical Formula (Hill Notation): C14H6F17N

DETAILS

Sigma Aldrich - 73037

Packaging
5 g in poly bottle