CAS No.: 1546-95-8 — 2,2,3,3,4,4,5,5,6,6,7,7-Dodecafluoroheptanoic acid (7H-十二氟庚酸)

1. Primary Information

English name:	2,2,3,3,4,4,5,5,6,6,7,7-Dodecafluoroheptanoic acid
CAS No.:	1546-95-8
Molecular formula:	CF₂HC₅F₁₀COOH
Molecular weight:	346.07 g/mol
SMILES:	C(C(C(C(C(C(C(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Structural class:
Other identifiers:	-

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	100mg	-	1232	2-8°C	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 23 22 0 0 0 0 0 0 0999 V2000 -0.6350 -0.3717 -2.0263 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8583 -1.6455 -1.1054 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5446 -2.0378 -0.1285 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1822 -1.2310 1.3549 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2236 1.7843 -0.6419 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7135 0.7902 -1.8647 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3293 1.2417 1.1313 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6670 -0.3855 1.6612 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2672 0.6837 1.6262 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6333 1.8629 0.4256 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.6272 -0.5160 -0.8634 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.7602 1.4633 0.0319 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0619 -0.1763 -0.2659 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7342 -1.5591 0.9550 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0802 -0.5486 -0.8784 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8900 -0.8981 0.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9901 0.6618 -0.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9347 0.1339 0.6361 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9613 0.6760 0.4579 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8886 0.5454 -0.4606 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9351 -0.4735 0.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3920 0.9952 -1.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6884 -0.9310 -0.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 13 23 1 0 0 0 0 14 21 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 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

4. International Nomenclature & Identifiers

4.1 IUPAC Name

2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoic acid

4.2 InChI

InChI=1S/C7H2F12O2/c8-1(9)3(10,11)5(14,15)7(18,19)6(16,17)4(12,13)2(20)21/h1H,(H,20,21)

4.3 InChIKey

JZHDEEOTEUVLHR-UHFFFAOYSA-N

4.4 Canonical SMILES

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

4.5 Isomeric SMILES

4.6 SDF file

Coming soon

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

Coming soon

5.4 Infrared spectroscopy (IR)

Coming soon

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

Coming soon

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)