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Molecule
Butanoyl Fluoride
CAS: 461-53-0 · C4H7FO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 461-53-0
- Molecular Formula
- C4H7FO
- Molecular Mass
- 90.10 g/mol
Identifiers
CAS Registry Number
461-53-0
SMILES
CCCC(=O)F
InChI Key
GSJWYIDMIRQHMV-UHFFFAOYSA-N
InChI
InChI=1S/C4H7FO/c1-2-3-4(5)6/h2-3H2,1H3
Names and Synonyms
- Butanoyl Fluoride Common Name
- Butanoyl fluoride Synonym
- Butyryl fluoride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 90.10 g/mol | CAS Common Chemistry |
| 90.097 g/mol | RDKit | |
| Density | 0.94 g/cm³ | CAS Common Chemistry |
| 0.944 g/cm3 @ 11 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(F)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C4H7FO/c1-2-3-4(5)6/h2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GSJWYIDMIRQHMV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Butanoyl fluoride | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.2826 | RDKit |
| Molar Refractivity | 21.022999999999996 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 90.048093064 g/mol | RDKit |
| Boiling Point | 67 °C @ 767 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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.
External Resources
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Quick conversion
MW = 90.10 g/mol; density = 0.940 g/mL. Edit any field — others recompute live.
