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Molecule
2-Bromooctanoic Acid
CAS: 2623-82-7 · C8H15BrO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2623-82-7
- Molecular Formula
- C8H15BrO2
- Molecular Mass
- 223.11 g/mol
Identifiers
CAS Registry Number
2623-82-7
SMILES
CCCCCCC(Br)C(=O)O
InChI Key
GTGTXZRPJHDASG-UHFFFAOYSA-N
InChI
InChI=1S/C8H15BrO2/c1-2-3-4-5-6-7(9)8(10)11/h7H,2-6H2,1H3,(H,10,11)
Names and Synonyms
- 2-Bromooctanoic Acid Synonym
- Octanoic acid, 2-bromo- Synonym
- 2-Bromooctanoic acid Synonym
- α-Bromooctanoic acid Synonym
- (±)-2-Bromooctanoic acid Synonym
- (±)-α-Bromooctanoic acid Synonym
- 2-Bromocaprylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 223.11 g/mol | CAS Common Chemistry |
| 223.10999999999999 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(Br)CCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H15BrO2/c1-2-3-4-5-6-7(9)8(10)11/h7H,2-6H2,1H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=GTGTXZRPJHDASG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Bromooctanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.804900000000001 | RDKit |
| 2.8049 | RDKit | |
| Molar Refractivity | 49.10980000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.875 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 222.02554182 g/mol | RDKit |
| Boiling Point | 118-121 °C @ 0.6 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 = 223.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H15BrO2.
