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Molecule
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
Identifiers
CAS Registry Number
375-22-4
SMILES
O=C(O)C(F)(F)C(F)(F)C(F)(F)F
InChI Key
YPJUNDFVDDCYIH-UHFFFAOYSA-N
InChI
InChI=1S/C4HF7O2/c5-2(6,1(12)13)3(7,8)4(9,10)11/h(H,12,13)
Names and Synonyms
- Perfluorobutanoic Acid Common Name
- Butanoic acid, 2,2,3,3,4,4,4-heptafluoro- Synonym
- Butyric acid, heptafluoro- Synonym
- Butanoic acid, heptafluoro- Synonym
- 2,2,3,3,4,4,4-Heptafluorobutanoic acid Synonym
- Perfluorobutyric acid Synonym
- Heptafluorobutyric acid Synonym
- Perfluoropropanecarboxylic acid Synonym
- Heptafluorobutanoic acid Synonym
- Perfluorobutanoic acid Synonym
- HFBA Synonym
- NSC 820 Synonym
- Fluorad FC 23 Synonym
- FC 23 Synonym
- H 0024 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 214.04 g/mol | CAS Common Chemistry |
| 214.03599999999997 g/mol | RDKit | |
| 214.036 g/mol | RDKit | |
| Density | 1.65 g/cm³ | CAS Common Chemistry |
| 1.651 g/cm3 @ 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 |
| 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 |
| 1.9039 | RDKit | |
| Molar Refractivity | 23.584800000000005 cm³/mol | RDKit |
| Formal Charge | 0 | chempirical lib |
| Ring Count | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 213.986476812 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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Quick conversion
MW = 214.04 g/mol; density = 1.650 g/mL. Edit any field — others recompute live.
