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Molecule
1,9-Dibromononane
CAS: 4549-33-1 · C9H18Br2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4549-33-1
- Molecular Formula
- C9H18Br2
- Molecular Mass
- 286.05 g/mol
Identifiers
CAS Registry Number
4549-33-1
SMILES
BrCCCCCCCCCBr
InChI Key
WGAXVZXBFBHLMC-UHFFFAOYSA-N
InChI
InChI=1S/C9H18Br2/c10-8-6-4-2-1-3-5-7-9-11/h1-9H2
Names and Synonyms
- 1,9-Dibromononane Systematic Name
- Nonane, 1,9-dibromo- Synonym
- 1,9-Dibromononane Synonym
- NSC 62682 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 286.05 g/mol | CAS Common Chemistry |
| 286.05099999999993 g/mol | RDKit | |
| 286.051 g/mol | RDKit | |
| Canonical SMILES | BrCCCCCCCCCBr | CAS Common Chemistry |
| InChI | InChI=1S/C9H18Br2/c10-8-6-4-2-1-3-5-7-9-11/h1-9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=WGAXVZXBFBHLMC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -22.5 °C | CAS Common Chemistry |
| Name | 1,9-Dibromononane | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.5069000000000035 | RDKit |
| 4.5069 | RDKit | |
| Molar Refractivity | 59.90700000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 283.977524776 g/mol | RDKit |
| Boiling Point | 154-155 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 286.05 g/mol. Edit any field — others recompute live.
