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Molecule
2,2,3,3-Tetrafluorobutanedioic Acid
CAS: 377-38-8 · C4H2F4O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 377-38-8
- Molecular Formula
- C4H2F4O4
- Molecular Mass
- 190.05 g/mol
Identifiers
CAS Registry Number
377-38-8
SMILES
O=C(O)C(F)(F)C(F)(F)C(=O)O
InChI Key
YUDUFRYTKFGQCL-UHFFFAOYSA-N
InChI
InChI=1S/C4H2F4O4/c5-3(6,1(9)10)4(7,8)2(11)12/h(H,9,10)(H,11,12)
Names and Synonyms
- 2,2,3,3-Tetrafluorobutanedioic Acid Synonym
- Butanedioic acid, 2,2,3,3-tetrafluoro- Synonym
- Succinic acid, tetrafluoro- Synonym
- Butanedioic acid, tetrafluoro- Synonym
- 2,2,3,3-Tetrafluorobutanedioic acid Synonym
- Perfluorosuccinic acid Synonym
- Tetrafluorosuccinic acid Synonym
- NSC 3238 Synonym
- 2,2,3,3-Tetrafluorosuccinic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.05 g/mol | CAS Common Chemistry |
| 190.048 g/mol | RDKit | |
| 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 |
| 0.4262 | RDKit | |
| Molar Refractivity | 25.165599999999998 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 189.988921424 g/mol | RDKit |
| Boiling Point | 150 °C @ 15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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.
External Resources
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MW = 190.05 g/mol. Edit any field — others recompute live.
