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Molecule
2-Bromooctadecanoic Acid
CAS: 142-94-9 · C18H35BrO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 142-94-9
- Molecular Formula
- C18H35BrO2
- Molecular Mass
- 363.38 g/mol
Identifiers
CAS Registry Number
142-94-9
SMILES
CCCCCCCCCCCCCCCCC(Br)C(=O)O
InChI Key
KRBFFJIZAKABSA-UHFFFAOYSA-N
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)
Names and Synonyms
- 2-Bromooctadecanoic Acid Systematic Name
- Octadecanoic acid, 2-bromo- Synonym
- Stearic acid, α-bromo- Synonym
- 2-Bromooctadecanoic acid Synonym
- 2-Bromostearic acid Synonym
- α-Bromostearic acid Synonym
- DL-α-Bromostearic acid Synonym
- NSC 58376 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 363.38 g/mol | CAS Common Chemistry |
| 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 |
| 6.7059 | RDKit | |
| 7.15 | chempirical lib | |
| Molar Refractivity | 95.27980000000008 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9444 | RDKit |
| 0.94 | chempirical lib | |
| Exact Mass | 362.18204246 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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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 = 363.38 g/mol. Edit any field — others recompute live.
