CAS No.: 72629-94-8 — Perfluorotridecanoic acid (全氟十三酸)

1. Primary Information

English name:	Perfluorotridecanoic acid
CAS No.:	72629-94-8
Molecular formula:	C₁₂F₂₅COOH
Molecular weight:	664.10 g/mol
SMILES:	C(=O)(C(C(C(C(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)(F)F)(F)F)(F)F)(F)F)O
Structural class:
Other identifiers:	2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentacosafluorotridecanoate 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentacosafluorotridecanoic acid pentacosafluorotridecanoic acid perfluorotridecanoate perfluorotridecanoic acid

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	100mg	≥95%	1272	RT	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 41 40 0 0 0 0 0 0 0999 V2000 -0.8468 -1.6857 -0.9863 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5403 -1.8691 0.6754 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1578 0.7673 -1.5890 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5955 -0.8532 -1.5862 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4911 0.2828 1.9190 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9798 -1.2137 1.4092 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0559 1.6365 0.8092 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5497 1.5302 -0.7611 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2552 1.8010 -0.2037 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8186 1.3382 1.2261 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4504 0.9870 1.7503 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9896 -0.6102 1.9336 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.6275 1.5022 -1.3450 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2222 -0.0380 -1.9328 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4699 -1.5144 1.4065 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0576 -1.9186 -0.2001 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.7211 -0.9374 -1.7768 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.4069 -1.8329 -0.3034 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0060 0.0654 -1.7022 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4834 -1.3998 -1.0630 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.8903 -1.4843 0.6158 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.4198 -0.2717 1.6478 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4467 0.3369 0.8204 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9789 1.8387 0.2196 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4381 1.1145 -1.2171 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.0351 0.5626 -0.5067 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6047 1.9590 0.5754 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1718 -0.9648 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8419 -0.0691 -0.7594 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1556 -0.2665 0.8734 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8050 0.7571 0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0531 0.7885 0.2372 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7666 0.0596 1.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9936 0.3848 -0.8893 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7517 -0.9225 0.4164 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0551 -0.6740 -0.6206 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7127 -0.3628 -0.6233 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0866 -0.3989 0.4642 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6448 0.7398 -0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9075 0.8358 0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5674 1.3696 -0.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 28 1 0 0 0 0 3 29 1 0 0 0 0 4 29 1 0 0 0 0 5 30 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 24 39 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 27 40 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 36 38 1 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentacosafluorotridecanoic acid

4.2 InChI

InChI=1S/C13HF25O2/c14-2(15,1(39)40)3(16,17)4(18,19)5(20,21)6(22,23)7(24,25)8(26,27)9(28,29)10(30,31)11(32,33)12(34,35)13(36,37)38/h(H,39,40)

4.3 InChIKey

LVDGGZAZAYHXEY-UHFFFAOYSA-N

4.4 Canonical SMILES

C(=O)(C(C(C(C(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)(F)F)(F)F)(F)F)(F)F)O

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)