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Heptafluorobutyric Anhydride
CAS: 336-59-4 | C8F14O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
336-59-4
Molecular Formula:
C8F14O3
Molecular Mass:
410.06 g/mol
Names and Synonyms:
Heptafluorobutyric Anhydride
Butanoic acid, 2,2,3,3,4,4,4-heptafluoro-, 1,1′-anhydride
Butyric acid, heptafluoro-, anhydride
Butanoic acid, heptafluoro-, anhydride
Heptafluorobutyric anhydride
Perfluorobutyric anhydride
Heptafluorobutyric acid anhydride
Heptafluorobutyryl anhydride
Perfluorobutanoic anhydride
Heptafluorobutanoic anhydride
HFBA
2,2,3,3,4,4,4-Heptafluorobutanoyl 2,2,3,3,4,4,4-heptafluorobutanoate
Identifiers:
SMILES:
O=C(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChI:
InChI=1S/C8F14O3/c9-3(10,5(13,14)7(17,18)19)1(23)25-2(24)4(11,12)6(15,16)8(20,21)22
Key Properties
Boiling Point
106.5 °C
CAS Common Chemistry
Melting Point
-43 °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 | 410.06 g/mol | CAS Common Chemistry |
| 410.05699999999996 g/mol | RDKit | |
| 409.96238894 g/mol | RDKit | |
| Boiling Point | 106.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8F14O3/c9-3(10,5(13,14)7(17,18)19)1(23)25-2(24)4(11,12)6(15,16)8(20,21)22 | CAS Common Chemistry |
| InChI Key | InChIKey=UFFSXJKVKBQEHC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -43 °C | CAS Common Chemistry |
| Name | Heptafluorobutyric anhydride | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| LogP | 3.7219999999999995 | RDKit |
| Molar Refractivity | 42.99699999999999 | RDKit |
