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2,2,3,3-Tetrafluorobutanedioic Acid
CAS: 377-38-8 | C4H2F4O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
377-38-8
Molecular Formula:
C4H2F4O4
Molecular Mass:
190.05 g/mol
Names and Synonyms:
2,2,3,3-Tetrafluorobutanedioic Acid
Butanedioic acid, 2,2,3,3-tetrafluoro-
Succinic acid, tetrafluoro-
Butanedioic acid, tetrafluoro-
2,2,3,3-Tetrafluorobutanedioic acid
Perfluorosuccinic acid
Tetrafluorosuccinic acid
NSC 3238
2,2,3,3-Tetrafluorosuccinic acid
Identifiers:
SMILES:
O=C(O)C(F)(F)C(F)(F)C(=O)O
InChI:
InChI=1S/C4H2F4O4/c5-3(6,1(9)10)4(7,8)2(11)12/h(H,9,10)(H,11,12)
Key Properties
Boiling Point
150 °C @ Press: 15 Torr
CAS Common Chemistry
Melting Point
119 °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 | 190.05 g/mol | CAS Common Chemistry |
| 190.048 g/mol | RDKit | |
| 189.988921424 g/mol | RDKit | |
| Boiling Point | 150 °C @ Press: 15 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(F)(F)C(F)(F)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C4H2F4O4/c5-3(6,1(9)10)4(7,8)2(11)12/h(H,9,10)(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=YUDUFRYTKFGQCL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 119 °C | CAS Common Chemistry |
| Name | 2,2,3,3-Tetrafluorobutanedioic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 0.42619999999999997 | RDKit |
| Molar Refractivity | 25.165599999999998 | RDKit |
