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Molecule
1-Bromotridecane
CAS: 765-09-3 · C13H27Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 765-09-3
- Molecular Formula
- C13H27Br
- Molecular Mass
- 263.26 g/mol
Identifiers
CAS Registry Number
765-09-3
SMILES
CCCCCCCCCCCCCBr
InChI Key
BFDNZQUBFCYTIC-UHFFFAOYSA-N
InChI
InChI=1S/C13H27Br/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h2-13H2,1H3
Names and Synonyms
- 1-Bromotridecane Synonym
- Tridecane, 1-bromo- Synonym
- 1-Bromotridecane Synonym
- Tridecyl bromide Synonym
- n-Tridecyl bromide Synonym
- 1-Bromo-n-tridecane Synonym
- NSC 87870 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 263.26 g/mol | CAS Common Chemistry |
| 263.2629999999999 g/mol | RDKit | |
| 263.263 g/mol | RDKit | |
| Boiling Point | 296 °C | CAS Common Chemistry |
| Canonical SMILES | BrCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C13H27Br/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h2-13H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BFDNZQUBFCYTIC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 6.2 °C | CAS Common Chemistry |
| Name | 1-Bromotridecane | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 5.692300000000006 | RDKit |
| 5.6923 | RDKit | |
| 6.08 | chempirical lib | |
| Molar Refractivity | 70.25500000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 262.129612964 g/mol | RDKit |
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
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 = 263.26 g/mol. Edit any field — others recompute live.
