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Molecule
2-Bromooctanoyl Bromide
CAS: 106265-08-1 · C8H14Br2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 106265-08-1
- Molecular Formula
- C8H14Br2O
- Molecular Mass
- 286.01 g/mol
Identifiers
CAS Registry Number
106265-08-1
SMILES
CCCCCCC(Br)C(=O)Br
InChI Key
QEJYOKHMHBRARP-UHFFFAOYSA-N
InChI
InChI=1S/C8H14Br2O/c1-2-3-4-5-6-7(9)8(10)11/h7H,2-6H2,1H3
Names and Synonyms
- 2-Bromooctanoyl Bromide Synonym
- Octanoyl bromide, 2-bromo- Synonym
- 2-Bromooctanoyl bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 286.01 g/mol | CAS Common Chemistry |
| 286.00699999999995 g/mol | RDKit | |
| 286.007 g/mol | RDKit | |
| Canonical SMILES | O=C(Br)C(Br)CCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H14Br2O/c1-2-3-4-5-6-7(9)8(10)11/h7H,2-6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QEJYOKHMHBRARP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Bromooctanoyl bromide | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.6418000000000026 | RDKit |
| 3.6418 | RDKit | |
| Molar Refractivity | 55.40800000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.875 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 283.941139268 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| 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 = 286.01 g/mol. Edit any field — others recompute live.
