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12-Bromo-1-Dodecanol
CAS: 3344-77-2 | C12H25BrO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3344-77-2
Molecular Formula:
C12H25BrO
Molecular Mass:
265.23 g/mol
Names and Synonyms:
12-Bromo-1-Dodecanol
1-Dodecanol, 12-bromo-
12-Bromo-1-dodecanol
1-Bromo-12-dodecanol
Identifiers:
SMILES:
OCCCCCCCCCCCCBr
InChI:
InChI=1S/C12H25BrO/c13-11-9-7-5-3-1-2-4-6-8-10-12-14/h14H,1-12H2
Key Properties
Boiling Point
155-156 °C @ Press: 4 Torr
CAS Common Chemistry
Melting Point
29 °C
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 | 265.23 g/mol | CAS Common Chemistry |
| 265.23499999999996 g/mol | RDKit | |
| 264.10887752 g/mol | RDKit | |
| Boiling Point | 155-156 °C @ Press: 4 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 67.04980000000005 | RDKit |
