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2,2,3,3,4,4,5,5,6,6,7,7-Dodecafluoroheptanoic Acid
CAS: 1546-95-8 | C7H2F12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1546-95-8
Molecular Formula:
C7H2F12O2
Molecular Mass:
346.07 g/mol
Names and Synonyms:
2,2,3,3,4,4,5,5,6,6,7,7-Dodecafluoroheptanoic Acid
Heptanoic acid, 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-
2,2,3,3,4,4,5,5,6,6,7,7-Dodecafluoroheptanoic acid
ω-Monohydroperfluoroheptanoic acid
7H-Dodecafluoroheptanoic acid
ω-Hydroperfluoroenanthic acid
ω-Hydroperfluoroheptanoic acid
7H-Perfluoroheptanoic acid
Dodecafluroheptylic acid
Identifiers:
SMILES:
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
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)
Key Properties
Boiling Point
192 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 346.07 g/mol | CAS Common Chemistry |
| 346.06699999999995 g/mol | RDKit | |
| 345.986317944 g/mol | RDKit | |
| Boiling Point | 192 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F | CAS Common Chemistry |
| 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) | CAS Common Chemistry |
| InChI Key | InChIKey=JZHDEEOTEUVLHR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,2,3,3,4,4,5,5,6,6,7,7-Dodecafluoroheptanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 3.5126 | RDKit |
| Molar Refractivity | 38.37480000000001 | RDKit |
