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2-Bromooctadecanoic Acid
CAS: 142-94-9 | C18H35BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
142-94-9
Molecular Formula:
C18H35BrO2
Molecular Mass:
363.38 g/mol
Names and Synonyms:
2-Bromooctadecanoic Acid
Octadecanoic acid, 2-bromo-
Stearic acid, α-bromo-
2-Bromooctadecanoic acid
2-Bromostearic acid
α-Bromostearic acid
DL-α-Bromostearic acid
NSC 58376
Identifiers:
SMILES:
CCCCCCCCCCCCCCCCC(Br)C(=O)O
InChI:
InChI=1S/C18H35BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h17H,2-16H2,1H3,(H,20,21)
Key Properties
Melting Point
58 °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 | 363.38 g/mol | CAS Common Chemistry |
| 362.18204246 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(Br)CCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C18H35BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h17H,2-16H2,1H3,(H,20,21) | CAS Common Chemistry |
| InChI Key | InChIKey=KRBFFJIZAKABSA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 58 °C | CAS Common Chemistry |
| Name | 2-Bromooctadecanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 16 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 6.705900000000007 | RDKit |
| Molar Refractivity | 95.27980000000008 | RDKit |
