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Molecule
1-Bromo-4-Fluorobutane
CAS: 462-72-6 · C4H8BrF
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 462-72-6
- Molecular Formula
- C4H8BrF
- Molecular Mass
- 155.01 g/mol
Identifiers
CAS Registry Number
462-72-6
SMILES
FCCCCBr
InChI Key
WMCUHRDQSHQNRW-UHFFFAOYSA-N
InChI
InChI=1S/C4H8BrF/c5-3-1-2-4-6/h1-4H2
Names and Synonyms
- 1-Bromo-4-Fluorobutane Systematic Name
- Butane, 1-bromo-4-fluoro- Synonym
- 1-Bromo-4-fluorobutane Synonym
- 4-Bromo-1-fluorobutane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 155.01 g/mol | CAS Common Chemistry |
| Density | 1.43 g/cm³ | CAS Common Chemistry |
| 1.4298 g/cm3 @ 35 °C | CAS Common Chemistry | |
| Boiling Point | 135 °C | CAS Common Chemistry |
| Canonical SMILES | FCCCCBr | CAS Common Chemistry |
| InChI | InChI=1S/C4H8BrF/c5-3-1-2-4-6/h1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=WMCUHRDQSHQNRW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Bromo-4-fluorobutane | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.1310000000000002 | RDKit |
| 2.131 | RDKit | |
| Molar Refractivity | 29.00299999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 153.979340576 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 155.01 g/mol; density = 1.430 g/mL. Edit any field — others recompute live.
