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12-Bromododecanoic Acid
CAS: 73367-80-3 | C12H23BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
73367-80-3
Molecular Formula:
C12H23BrO2
Molecular Mass:
279.22 g/mol
Names and Synonyms:
12-Bromododecanoic Acid
Dodecanoic acid, 12-bromo-
12-Bromododecanoic acid
12-Bromolauric acid
ω-Bromododecanoic acid
NSC 660375
Identifiers:
SMILES:
O=C(O)CCCCCCCCCCCBr
InChI:
InChI=1S/C12H23BrO2/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h1-11H2,(H,14,15)
Key Properties
Boiling Point
140-143 °C @ Press: 20 Torr
CAS Common Chemistry
Melting Point
53 °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 | 279.22 g/mol | CAS Common Chemistry |
| 279.21799999999996 g/mol | RDKit | |
| 278.088142076 g/mol | RDKit | |
| Boiling Point | 140-143 °C @ Press: 20 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCCCCCCCCCCBr | CAS Common Chemistry |
| InChI | InChI=1S/C12H23BrO2/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h1-11H2,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=YYKBWYBUCFHYPR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 53 °C | CAS Common Chemistry |
| Name | 12-Bromododecanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 4.366900000000005 | RDKit |
| Molar Refractivity | 67.59980000000004 | RDKit |
