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Molecule
1-Bromo-5-Fluoropentane
CAS: 407-97-6 · C5H10BrF
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 407-97-6
- Molecular Formula
- C5H10BrF
- Molecular Mass
- 169.04 g/mol
Identifiers
CAS Registry Number
407-97-6
SMILES
FCCCCCBr
InChI Key
GMYIZICPHREVDH-UHFFFAOYSA-N
InChI
InChI=1S/C5H10BrF/c6-4-2-1-3-5-7/h1-5H2
Names and Synonyms
- 1-Bromo-5-Fluoropentane Systematic Name
- Pentane, 1-bromo-5-fluoro- Synonym
- 1-Bromo-5-fluoropentane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 169.04 g/mol | CAS Common Chemistry |
| 169.037 g/mol | RDKit | |
| Density | 1.36 g/cm³ | CAS Common Chemistry |
| 1.3604 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Boiling Point | 162.0 °C | CAS Common Chemistry |
| Canonical SMILES | FCCCCCBr | CAS Common Chemistry |
| InChI | InChI=1S/C5H10BrF/c6-4-2-1-3-5-7/h1-5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GMYIZICPHREVDH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Bromo-5-fluoropentane | 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 | 2.5211000000000006 | RDKit |
| 2.5211 | RDKit | |
| Molar Refractivity | 33.61999999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 167.99499064 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
160
140
120
100
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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.
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MW = 169.04 g/mol; density = 1.360 g/mL. Edit any field — others recompute live.
