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Molecule
1,8-Dibromooctane
CAS: 4549-32-0 · C8H16Br2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4549-32-0
- Molecular Formula
- C8H16Br2
- Molecular Mass
- 272.02 g/mol
Identifiers
CAS Registry Number
4549-32-0
SMILES
BrCCCCCCCCBr
InChI Key
DKEGCUDAFWNSSO-UHFFFAOYSA-N
InChI
InChI=1S/C8H16Br2/c9-7-5-3-1-2-4-6-8-10/h1-8H2
Names and Synonyms
- 1,8-Dibromooctane Systematic Name
- NSC 9820 Synonym
- Octane, 1,8-dibromo- Synonym
- 1,8-Dibromooctane Synonym
- Octamethylene dibromide Synonym
- α,ω-Dibromooctane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 272.02 g/mol | CAS Common Chemistry |
| 272.02399999999994 g/mol | RDKit | |
| 272.024 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,8-Dibromooctane | CAS Common Chemistry |
| Boiling Point | 271 °C | CAS Common Chemistry |
| Canonical SMILES | BrCCCCCCCCBr | CAS Common Chemistry |
| InChI | InChI=1S/C8H16Br2/c9-7-5-3-1-2-4-6-8-10/h1-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DKEGCUDAFWNSSO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 15.5 °C | CAS Common Chemistry |
| Name | 1,8-Dibromooctane | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.116800000000003 | RDKit |
| 4.1168 | RDKit | |
| Molar Refractivity | 55.290000000000035 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 269.961874712 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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 = 272.02 g/mol. Edit any field — others recompute live.
