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Frd-903
CAS: 13252-13-6 | C6HF11O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13252-13-6
Molecular Formula:
C6HF11O3
Molecular Mass:
330.05 g/mol
Names and Synonyms:
Frd-903
Propanoic acid, 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)-
Propionic acid, 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)-
Propanoic acid, 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)-
2,3,3,3-Tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoic acid
Perfluoro-2-(propyloxy)propionic acid
Perfluoro-α-propoxypropionic acid
(±)-Perfluoro(2-propoxypropionic) acid
Perfluoro-2-propoxypropanoic acid
Perfluoro-2-methyl-3-oxahexanoic acid
Perfluoro-2-propoxypropionic acid
2,3,3,3-Tetrafluoro-2-(1,1,2,2,3,3,3,heptafluoropropoxy)propanoic acid
2,3,3,3-Tetrafluoro-2-(heptafluoropropoxy)-propanoate
Perfuoro-2-methyl-3-oxa-hexanoic acid
2,3,3,3-Tetrafluoro-2-(heptafluoropropoxy)propanoic acid
GenX
Identifiers:
SMILES:
O=C(O)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChI:
InChI=1S/C6HF11O3/c7-2(1(18)19,4(10,11)12)20-6(16,17)3(8,9)5(13,14)15/h(H,18,19)
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 | 330.05 g/mol | CAS Common Chemistry |
| 330.049 g/mol | RDKit | |
| 329.975004312 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/FRD-903 | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C6HF11O3/c7-2(1(18)19,4(10,11)12)20-6(16,17)3(8,9)5(13,14)15/h(H,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=CSEBNABAWMZWIF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,3,3,3-Tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoic acid | CAS Common Chemistry |
| FRD-903 | CAS Common Chemistry | |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 3.1061 | RDKit |
| Molar Refractivity | 34.5638 | RDKit |
