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Molecule
1,12-Dibromododecane
CAS: 3344-70-5 · C12H24Br2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3344-70-5
- Molecular Formula
- C12H24Br2
- Molecular Mass
- 328.13 g/mol
Identifiers
CAS Registry Number
3344-70-5
SMILES
BrCCCCCCCCCCCCBr
InChI Key
ZJJATABWMGVVRZ-UHFFFAOYSA-N
InChI
InChI=1S/C12H24Br2/c13-11-9-7-5-3-1-2-4-6-8-10-12-14/h1-12H2
Names and Synonyms
- 1,12-Dibromododecane Systematic Name
- Dodecane, 1,12-dibromo- Synonym
- 1,12-Dibromododecane Synonym
- α,ω-Dibromododecane Synonym
- Dodecamethylene dibromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 328.13 g/mol | CAS Common Chemistry |
| 328.1319999999999 g/mol | RDKit | |
| 328.132 g/mol | RDKit | |
| Canonical SMILES | BrCCCCCCCCCCCCBr | CAS Common Chemistry |
| InChI | InChI=1S/C12H24Br2/c13-11-9-7-5-3-1-2-4-6-8-10-12-14/h1-12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZJJATABWMGVVRZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 41 °C | CAS Common Chemistry |
| Name | 1,12-Dibromododecane | 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 | 5.6772000000000045 | RDKit |
| 5.6772 | RDKit | |
| Molar Refractivity | 73.75800000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 326.024474968 g/mol | RDKit |
| Boiling Point | 215 °C @ 15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 328.13 g/mol. Edit any field — others recompute live.
