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Molecule
1-Fluorohexane
CAS: 373-14-8 · C6H13F
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 373-14-8
- Molecular Formula
- C6H13F
- Molecular Mass
- 104.17 g/mol
Identifiers
CAS Registry Number
373-14-8
SMILES
CCCCCCF
InChI Key
OFERIJCSHDJMSA-UHFFFAOYSA-N
InChI
InChI=1S/C6H13F/c1-2-3-4-5-6-7/h2-6H2,1H3
Names and Synonyms
- 1-Fluorohexane Systematic Name
- Hexane, 1-fluoro- Synonym
- 1-Fluorohexane Synonym
- Hexyl fluoride Synonym
- 1-Hexylfluoride Synonym
- 1-Hexyl fluoride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 104.17 g/mol | CAS Common Chemistry |
| 104.168 g/mol | RDKit | |
| Density | 0.82 g/cm³ | CAS Common Chemistry |
| 0.819 g/cm3 @ 0 °C | CAS Common Chemistry | |
| Boiling Point | 91.5 °C | CAS Common Chemistry |
| Canonical SMILES | FCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C6H13F/c1-2-3-4-5-6-7/h2-6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OFERIJCSHDJMSA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -103 °C | CAS Common Chemistry |
| Name | 1-Fluorohexane | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.536200000000001 | RDKit |
| 2.5362 | RDKit | |
| Molar Refractivity | 30.116999999999983 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 104.100128636 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
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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 = 104.17 g/mol; density = 0.820 g/mL. Edit any field — others recompute live.
