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Molecule
1-Bromoeicosane
CAS: 4276-49-7 · C20H41Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4276-49-7
- Molecular Formula
- C20H41Br
- Molecular Mass
- 361.45 g/mol
Identifiers
CAS Registry Number
4276-49-7
SMILES
CCCCCCCCCCCCCCCCCCCCBr
InChI Key
CZASMUMJSKOHFJ-UHFFFAOYSA-N
InChI
InChI=1S/C20H41Br/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21/h2-20H2,1H3
Names and Synonyms
- 1-Bromoeicosane Synonym
- Eicosane, 1-bromo- Synonym
- 1-Bromoeicosane Synonym
- Eicosyl bromide Synonym
- n-Eicosyl bromide Synonym
- NSC 87634 Synonym
- 1-Ecosyl bromide Synonym
- 1-Bromoicosane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 361.45 g/mol | CAS Common Chemistry |
| 361.45199999999994 g/mol | RDKit | |
| 361.452 g/mol | RDKit | |
| Canonical SMILES | BrCCCCCCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C20H41Br/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21/h2-20H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CZASMUMJSKOHFJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 37-38 °C | CAS Common Chemistry |
| Name | 1-Bromoeicosane | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 18 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 8.423000000000005 | RDKit |
| 8.423 | RDKit | |
| 8.81 | chempirical lib | |
| Molar Refractivity | 102.57400000000008 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 360.23916341200004 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 = 361.45 g/mol. Edit any field — others recompute live.
