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Molecule
2,2,3,3,4,4,5,5,6,6,7,7-Dodecafluoroheptanoic Acid
CAS: 1546-95-8 · C7H2F12O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1546-95-8
- Molecular Formula
- C7H2F12O2
- Molecular Mass
- 346.07 g/mol
Identifiers
CAS Registry Number
1546-95-8
SMILES
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChI Key
JZHDEEOTEUVLHR-UHFFFAOYSA-N
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)
Names and Synonyms
- 2,2,3,3,4,4,5,5,6,6,7,7-Dodecafluoroheptanoic Acid Synonym
- Heptanoic acid, 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro- Synonym
- 2,2,3,3,4,4,5,5,6,6,7,7-Dodecafluoroheptanoic acid Synonym
- ω-Monohydroperfluoroheptanoic acid Synonym
- 7H-Dodecafluoroheptanoic acid Synonym
- ω-Hydroperfluoroenanthic acid Synonym
- ω-Hydroperfluoroheptanoic acid Synonym
- 7H-Perfluoroheptanoic acid Synonym
- Dodecafluroheptylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 346.07 g/mol | CAS Common Chemistry |
| 346.06699999999995 g/mol | RDKit | |
| 346.067 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 345.986317944 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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.
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MW = 346.07 g/mol. Edit any field — others recompute live.
