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Molecule
1,2-Dibromobutane
CAS: 533-98-2 · C4H8Br2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 533-98-2
- Molecular Formula
- C4H8Br2
- Molecular Mass
- 215.92 g/mol
Identifiers
CAS Registry Number
533-98-2
SMILES
CCC(Br)CBr
InChI Key
CZWSZZHGSNZRMW-UHFFFAOYSA-N
InChI
InChI=1S/C4H8Br2/c1-2-4(6)3-5/h4H,2-3H2,1H3
Names and Synonyms
- 1,2-Dibromobutane Synonym
- Butane, 1,2-dibromo- Synonym
- 1,2-Dibromobutane Synonym
- α-Butylene dibromide Synonym
- (±)-1,2-Dibromobutane Synonym
- NSC 6181 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Melting Point | -65.4 °C | CAS Common Chemistry |
| Molecular Mass | 215.92 g/mol | CAS Common Chemistry |
| 215.91599999999997 g/mol | RDKit | |
| 215.916 g/mol | RDKit | |
| Density | 2.02 g/cm³ | CAS Common Chemistry |
| 2.0174 g/cm3 @ 19 °C | CAS Common Chemistry | |
| Boiling Point | 166.3 °C | CAS Common Chemistry |
| Canonical SMILES | BrCC(Br)CC | CAS Common Chemistry |
| InChI | InChI=1S/C4H8Br2/c1-2-4(6)3-5/h4H,2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CZWSZZHGSNZRMW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,2-Dibromobutane | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.554800000000001 | RDKit |
| 2.5548 | RDKit | |
| Molar Refractivity | 36.800000000000004 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
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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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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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MW = 215.92 g/mol; density = 2.020 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H8Br2.
