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Molecule
1-Bromodocosane
CAS: 6938-66-5 · C22H45Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6938-66-5
- Molecular Formula
- C22H45Br
- Molecular Mass
- 389.51 g/mol
Identifiers
CAS Registry Number
6938-66-5
SMILES
CCCCCCCCCCCCCCCCCCCCCCBr
InChI Key
QYOXLKAKUAASNA-UHFFFAOYSA-N
InChI
InChI=1S/C22H45Br/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h2-22H2,1H3
Names and Synonyms
- 1-Bromodocosane Systematic Name
- Docosane, 1-bromo- Synonym
- 1-Bromodocosane Synonym
- Docosyl bromide Synonym
- Behenyl bromide Synonym
- NSC 53991 Synonym
- S 71281 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 389.51 g/mol | CAS Common Chemistry |
| 389.50600000000003 g/mol | RDKit | |
| 389.506 g/mol | RDKit | |
| Canonical SMILES | BrCCCCCCCCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C22H45Br/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h2-22H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QYOXLKAKUAASNA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 44 °C | CAS Common Chemistry |
| Name | 1-Bromodocosane | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 20 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 9.2032 | RDKit |
| 9.59 | chempirical lib | |
| Molar Refractivity | 111.80800000000009 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 388.27046354000004 g/mol | RDKit |
| Boiling Point | 225 °C @ 0.8 Torr | CAS Common Chemistry |
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 = 389.51 g/mol. Edit any field — others recompute live.
