CAS No.: 335-67-1 — Perfluorooctanoic acid (全氟辛酸)

1. Primary Information

English name:	Perfluorooctanoic acid
CAS No.:	335-67-1
Molecular formula:	C₈HF₁₅O₂
Molecular weight:	414.07 g/mol
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
Structural class:
Other identifiers:	ammonium perfluorooctanoate APFO pentadecafluorooctanoic acid perfluorinated octanoic acid perfluorooctanoate

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	100mg	GC≥99%	528	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 26 25 0 0 0 0 0 0 0999 V2000 -1.0539 1.9481 -0.2014 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5434 1.2581 -1.5025 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2215 1.6487 1.0783 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3328 0.2934 1.7581 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8211 0.1669 -2.1654 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4525 -1.3197 -1.3550 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0673 -0.7623 1.9165 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8055 -1.7942 0.4870 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9835 -1.7149 -0.6823 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6932 -1.3046 1.0212 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1054 -0.6120 -1.6013 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3419 -1.7554 -0.2365 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.9677 0.8422 -0.5956 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6826 1.3007 1.1093 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.1728 -0.2740 1.2669 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5699 0.3287 0.6742 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3666 1.6773 -0.7043 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2911 0.8598 -0.5112 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5314 0.5262 0.7274 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2138 -0.2391 -1.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5064 -0.6431 0.6776 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2850 -0.7254 -0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6302 -0.5967 -0.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2786 0.3000 0.4302 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5392 0.5913 -0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1534 1.1082 0.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 24 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 17 25 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoic acid

4.2 InChI

InChI=1S/C8HF15O2/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)

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 13C nuclear magnetic resonance (13C NMR)

5.2 1H nuclear magnetic resonance (1H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)