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Molecule
1,14-Dibromo-3,6,9,12-Tetraoxatetradecane
CAS: 57602-02-5 · C10H20Br2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 57602-02-5
- Molecular Formula
- C10H20Br2O4
- Molecular Mass
- 364.07 g/mol
Identifiers
CAS Registry Number
57602-02-5
SMILES
BrCCOCCOCCOCCOCCBr
InChI Key
VYNNYZUBABMNTB-UHFFFAOYSA-N
InChI
InChI=1S/C10H20Br2O4/c11-1-3-13-5-7-15-9-10-16-8-6-14-4-2-12/h1-10H2
Names and Synonyms
- 1,14-Dibromo-3,6,9,12-Tetraoxatetradecane Systematic Name
- 3,6,9,12-Tetraoxatetradecane, 1,14-dibromo- Synonym
- 1,14-Dibromo-3,6,9,12-tetraoxatetradecane Synonym
- 1,2-Bis[2-(2-bromoethoxy)ethoxy]ethane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 364.07 g/mol | CAS Common Chemistry |
| 364.074 g/mol | RDKit | |
| Canonical SMILES | BrCCOCCOCCOCCOCCBr | CAS Common Chemistry |
| InChI | InChI=1S/C10H20Br2O4/c11-1-3-13-5-7-15-9-10-16-8-6-14-4-2-12/h1-10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VYNNYZUBABMNTB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,14-Dibromo-3,6,9,12-tetraoxatetradecane | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 36.92 Ų | RDKit |
| LogP | 1.8426 | RDKit |
| Molar Refractivity | 70.86400000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 361.97283332000006 g/mol | RDKit |
| Boiling Point | 169-173 °C @ 1.8 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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 = 364.07 g/mol. Edit any field — others recompute live.
