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1,8-Dibromooctane
CAS: 4549-32-0 | C8H16Br2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4549-32-0
Molecular Formula:
C8H16Br2
Molecular Mass:
272.02 g/mol
Names and Synonyms:
1,8-Dibromooctane
NSC 9820
Octane, 1,8-dibromo-
1,8-Dibromooctane
Octamethylene dibromide
α,ω-Dibromooctane
Identifiers:
SMILES:
BrCCCCCCCCBr
InChI:
InChI=1S/C8H16Br2/c9-7-5-3-1-2-4-6-8-10/h1-8H2
Key Properties
Boiling Point
271 °C
CAS Common Chemistry
Melting Point
15.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 272.02 g/mol | CAS Common Chemistry |
| 272.02399999999994 g/mol | RDKit | |
| 269.961874712 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 |
| Molar Refractivity | 55.290000000000035 | RDKit |
