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Molecule
1-Fluorobutane
CAS: 2366-52-1 · C4H9F
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2366-52-1
- Molecular Formula
- C4H9F
- Molecular Mass
- 76.11 g/mol
Identifiers
CAS Registry Number
2366-52-1
SMILES
CCCCF
InChI Key
FCBJLBCGHCTPAQ-UHFFFAOYSA-N
InChI
InChI=1S/C4H9F/c1-2-3-4-5/h2-4H2,1H3
Names and Synonyms
- 1-Fluorobutane Systematic Name
- Butane, 1-fluoro- Synonym
- 1-Fluorobutane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 76.11 g/mol | CAS Common Chemistry |
| 76.11399999999999 g/mol | RDKit | |
| 76.114 g/mol | RDKit | |
| Density | 0.78 g/cm³ | CAS Common Chemistry |
| 0.7761 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 32.5 °C | CAS Common Chemistry |
| Canonical SMILES | FCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C4H9F/c1-2-3-4-5/h2-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FCBJLBCGHCTPAQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -134 °C | CAS Common Chemistry |
| Name | 1-Fluorobutane | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 1.756 | RDKit |
| Molar Refractivity | 20.882999999999996 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 76.068828508 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 76.11 g/mol; density = 0.780 g/mL. Edit any field — others recompute live.
