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Molecule
12-Bromododecanoic Acid
CAS: 73367-80-3 · C12H23BrO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 73367-80-3
- Molecular Formula
- C12H23BrO2
- Molecular Mass
- 279.22 g/mol
Identifiers
CAS Registry Number
73367-80-3
SMILES
O=C(O)CCCCCCCCCCCBr
InChI Key
YYKBWYBUCFHYPR-UHFFFAOYSA-N
InChI
InChI=1S/C12H23BrO2/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h1-11H2,(H,14,15)
Names and Synonyms
- 12-Bromododecanoic Acid Synonym
- Dodecanoic acid, 12-bromo- Synonym
- 12-Bromododecanoic acid Synonym
- 12-Bromolauric acid Synonym
- ω-Bromododecanoic acid Synonym
- NSC 660375 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 279.22 g/mol | CAS Common Chemistry |
| 279.21799999999996 g/mol | RDKit | |
| 279.218 g/mol | RDKit | |
| 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 |
| 4.3669 | RDKit | |
| Molar Refractivity | 67.59980000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9167 | RDKit |
| 0.92 | chempirical lib | |
| Exact Mass | 278.088142076 g/mol | RDKit |
| Boiling Point | 140-143 °C @ 20 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 279.22 g/mol. Edit any field — others recompute live.
