pentadecafluorooctanoic acid amine

• ChemBase ID: 152080
• Molecular Formular: C8H4F15NO2
• Molecular Mass: 431.098908
• Monoisotopic Mass: 431.00025167
• SMILES: C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O.N
• Canonical SMILES: OC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F.N
• InChI: InChI=1S/C8HF15O2.H3N/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23;/h(H,24,25);1H3
• InChIKey: YOALFLHFSFEMLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentadecafluorooctanoic acid amine
• IUPAC Traditional name: perfluorooctanoic acid amine
• Synonyms: Ammonium pentadecafluorooctanoate; Perfluorocaprylic acid ammonium salt; Perfluorooctanoic acid ammonium salt; Pentadecafluorooctanoic acid ammonium salt; 全氟辛酸 铵盐; 十五氟八碳酸 铵盐; 十五氟辛酸铵; 十五氟辛酸 铵盐

Database IDs

• CAS Number: 3825-26-1
• EC Number: 223-320-4
• MDL Number: MFCD00042599
• Beilstein Number: 4286466
• PubChem SID: 162246225; 24887131
• PubChem CID: 62525

CALCULATED PROPERTIES

• Acid pKa: -4.198617
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5833719
• LogD (pH = 7.4): 1.5833716
• Log P: 5.112839
• Molar Refractivity: 41.6619 cm^3
• Polarizability: 16.71582 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: RH0782000
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 20/22-36/37
• Safety Statements: 26-36
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H319-H331-H335
• GHS Precautionary statements: P261-P305 + P351 + P338-P311
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: ≥98.0% (NT)
• Linear Formula: CF3(CF2)6COONH4

DETAILS

Sigma Aldrich - 77262

Packaging
10, 50 g in glass bottle