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Molecule
12-Bromo-1-Dodecanol
CAS: 3344-77-2 · C12H25BrO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3344-77-2
- Molecular Formula
- C12H25BrO
- Molecular Mass
- 265.23 g/mol
Identifiers
CAS Registry Number
3344-77-2
SMILES
OCCCCCCCCCCCCBr
InChI Key
ASIDMJNTHJYVQJ-UHFFFAOYSA-N
InChI
InChI=1S/C12H25BrO/c13-11-9-7-5-3-1-2-4-6-8-10-12-14/h14H,1-12H2
Names and Synonyms
- 12-Bromo-1-Dodecanol Systematic Name
- 1-Dodecanol, 12-bromo- Synonym
- 12-Bromo-1-dodecanol Synonym
- 1-Bromo-12-dodecanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 265.23 g/mol | CAS Common Chemistry |
| 265.23499999999996 g/mol | RDKit | |
| 265.235 g/mol | RDKit | |
| Canonical SMILES | BrCCCCCCCCCCCCO | CAS Common Chemistry |
| InChI | InChI=1S/C12H25BrO/c13-11-9-7-5-3-1-2-4-6-8-10-12-14/h14H,1-12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ASIDMJNTHJYVQJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 29 °C | CAS Common Chemistry |
| Name | 12-Bromo-1-dodecanol | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 4.274600000000004 | RDKit |
| 4.2746 | RDKit | |
| Molar Refractivity | 67.04980000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 264.10887752 g/mol | RDKit |
| Boiling Point | 155-156 °C @ 4 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 265.23 g/mol. Edit any field — others recompute live.
