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Perfluorobutanoic Acid
CAS: 375-22-4 | C4HF7O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
375-22-4
Molecular Formula:
C4HF7O2
Molecular Mass:
214.04 g/mol
Names and Synonyms:
Perfluorobutanoic Acid
Butanoic acid, 2,2,3,3,4,4,4-heptafluoro-
Butyric acid, heptafluoro-
Butanoic acid, heptafluoro-
2,2,3,3,4,4,4-Heptafluorobutanoic acid
Perfluorobutyric acid
Heptafluorobutyric acid
Perfluoropropanecarboxylic acid
Heptafluorobutanoic acid
Perfluorobutanoic acid
HFBA
NSC 820
Fluorad FC 23
FC 23
H 0024
Identifiers:
SMILES:
O=C(O)C(F)(F)C(F)(F)C(F)(F)F
InChI:
InChI=1S/C4HF7O2/c5-2(6,1(12)13)3(7,8)4(9,10)11/h(H,12,13)
Key Properties
Boiling Point
121 °C
CAS Common Chemistry
Melting Point
-17.5 °C
CAS Common Chemistry
Density
1.65 g/cm³
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 | 214.04 g/mol | CAS Common Chemistry |
| 214.03599999999997 g/mol | RDKit | |
| 213.986476812 g/mol | RDKit | |
| Density | 1.65 g/cm³ | CAS Common Chemistry |
| 1.651 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Perfluorobutanoic_acid | CAS Common Chemistry |
| Boiling Point | 121 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(F)(F)C(F)(F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C4HF7O2/c5-2(6,1(12)13)3(7,8)4(9,10)11/h(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=YPJUNDFVDDCYIH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -17.5 °C | CAS Common Chemistry |
| Name | Heptafluorobutyric acid | CAS Common Chemistry |
| Perfluorobutanoic acid | CAS Common Chemistry | |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.9039000000000001 | RDKit |
| Molar Refractivity | 23.584800000000005 | RDKit |
