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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
Names and Synonyms:
1-Fluorobutane
Butane, 1-fluoro-
1-Fluorobutane
Identifiers:
SMILES:
CCCCF
InChI:
InChI=1S/C4H9F/c1-2-3-4-5/h2-4H2,1H3
Key Properties
Boiling Point
32.5 °C
CAS Common Chemistry
Melting Point
-134 °C
CAS Common Chemistry
Density
0.78 g/cm³
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 | 76.11 g/mol | CAS Common Chemistry |
| 76.11399999999999 g/mol | RDKit | |
| 76.068828508 g/mol | RDKit | |
| Density | 0.78 g/cm³ | CAS Common Chemistry |
| 0.7761 g/cm3 @ Temp: 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 | RDKit |
