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Molecule
1,4-Dibromobutane
CAS: 110-52-1 · C4H8Br2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 110-52-1
- Molecular Formula
- C4H8Br2
- Molecular Mass
- 215.92 g/mol
Identifiers
CAS Registry Number
110-52-1
SMILES
BrCCCCBr
InChI Key
ULTHEAFYOOPTTB-UHFFFAOYSA-N
InChI
InChI=1S/C4H8Br2/c5-3-1-2-4-6/h1-4H2
Names and Synonyms
- 1,4-Dibromobutane Synonym
- Butane, 1,4-dibromo- Synonym
- 1,4-Dibromobutane Synonym
- Tetramethylene dibromide Synonym
- Tetramethylenebromide Synonym
- α,ω-Dibromobutane Synonym
- NSC 71435 Synonym
- 1,4-Butylene dibromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 215.92 g/mol | CAS Common Chemistry |
| 215.916 g/mol | RDKit | |
| Density | 1.75 g/cm³ | CAS Common Chemistry |
| 1.75 g/cm3 @ 15 °C | CAS Common Chemistry | |
| Boiling Point | 197 °C | CAS Common Chemistry |
| Canonical SMILES | BrCCCCBr | CAS Common Chemistry |
| InChI | InChI=1S/C4H8Br2/c5-3-1-2-4-6/h1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ULTHEAFYOOPTTB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -16.5 °C | CAS Common Chemistry |
| Name | 1,4-Dibromobutane | 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 | 2.556400000000001 | RDKit |
| 2.5564 | RDKit | |
| Molar Refractivity | 36.822 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 213.899274456 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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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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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MW = 215.92 g/mol; density = 1.750 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H8Br2.
