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2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoro-1-Heptanol
CAS: 375-82-6 | C7H3F13O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
375-82-6
Molecular Formula:
C7H3F13O
Molecular Mass:
350.07 g/mol
Names and Synonyms:
2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoro-1-Heptanol
1-Heptanol, 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-
2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoro-1-heptanol
1H,1H-Perfluoroheptanol
α,α-Dihydroperfluoroheptanol
1,1-Dihydroperfluoroheptanol
Perfluorohexylmethanol
1H,1H-Perfluoro-1-heptanol
1H,1H-Tridecafluoroheptanol
1H,1H-Tridecafluoro-1-heptanol
Identifiers:
SMILES:
OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI:
InChI=1S/C7H3F13O/c8-2(9,1-21)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20/h21H,1H2
Key Properties
Boiling Point
146-147 °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 | 350.07 g/mol | CAS Common Chemistry |
| 350.07399999999996 g/mol | RDKit | |
| 349.99763157600006 g/mol | RDKit | |
| Boiling Point | 146-147 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CO | CAS Common Chemistry |
| InChI | InChI=1S/C7H3F13O/c8-2(9,1-21)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20/h21H,1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=STLNAVFVCIRZLL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoro-1-heptanol | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 3.7175000000000002 | RDKit |
| Molar Refractivity | 37.875800000000005 | RDKit |
