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Molecule
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 Mass
- 78.09 g/mol
Identifiers
CAS Registry Number
462-43-1
SMILES
OCCCF
InChI Key
NLRJUIXKEMCEOH-UHFFFAOYSA-N
InChI
InChI=1S/C3H7FO/c4-2-1-3-5/h5H,1-3H2
Names and Synonyms
- 1-Propanol, 3-Fluoro- Systematic Name
- 1-Propanol, 3-fluoro- Synonym
- 3-Hydroxypropyl fluoride Synonym
- 3-Fluoro-1-propanol Synonym
- 3-Fluoropropanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 78.09 g/mol | CAS Common Chemistry |
| 78.086 g/mol | RDKit | |
| Density | 1.04 g/cm³ | CAS Common Chemistry |
| 1.0390 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Boiling Point | 127.8 °C | CAS Common Chemistry |
| Canonical SMILES | FCCCO | CAS Common Chemistry |
| InChI | InChI=1S/C3H7FO/c4-2-1-3-5/h5H,1-3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NLRJUIXKEMCEOH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Propanol, 3-fluoro- | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 0.3383 | RDKit |
| Molar Refractivity | 17.6778 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 78.048093064 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 |
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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 = 78.09 g/mol; density = 1.040 g/mL. Edit any field — others recompute live.
