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1-Propanol, 3-Fluoro-
CAS: 462-43-1 | C3H7FO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
462-43-1
Molecular Formula:
C3H7FO
Molecular Weight:
78.086 g/mol
Names and Synonyms:
1-Propanol, 3-Fluoro-
Common Name
3-Fluoropropanol
Synonym
3-Fluoro-1-propanol
Synonym
3-Hydroxypropyl fluoride
Synonym
1-Propanol, 3-fluoro-
Synonym
Identifiers:
SMILES:
OCCCF
InChI:
InChI=1S/C3H7FO/c4-2-1-3-5/h5H,1-3H2
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 78.09 g/mol | Legacy Database |
| density | 1.04 g/cm³ | Legacy Database |
| cas-boiling-point | 127.8 °C None | Legacy Database |
| cas-canonical-smile | FCCCO None | Legacy Database |
| cas-density | 1.0390 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C3H7FO/c4-2-1-3-5/h5H,1-3H2 None | Legacy Database |
| cas-inchi-key | InChIKey=NLRJUIXKEMCEOH-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1-Propanol, 3-fluoro- None | Legacy Database |
| LogP | 0.3383 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 78.086 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 78.048093064 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 20.23 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 17.6778 | RDKit |