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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
Names and Synonyms:
1,14-Dibromo-3,6,9,12-Tetraoxatetradecane
3,6,9,12-Tetraoxatetradecane, 1,14-dibromo-
1,14-Dibromo-3,6,9,12-tetraoxatetradecane
1,2-Bis[2-(2-bromoethoxy)ethoxy]ethane
Identifiers:
SMILES:
BrCCOCCOCCOCCOCCBr
InChI:
InChI=1S/C10H20Br2O4/c11-1-3-13-5-7-15-9-10-16-8-6-14-4-2-12/h1-10H2
Key Properties
Boiling Point
169-173 °C @ Press: 1.8 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 364.07 g/mol | CAS Common Chemistry |
| 364.074 g/mol | RDKit | |
| 361.97283332000006 g/mol | RDKit | |
| Boiling Point | 169-173 °C @ Press: 1.8 Torr | CAS Common Chemistry |
| 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 | RDKit |
