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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
Names and Synonyms:
2-Bromooctanoyl Bromide
Octanoyl bromide, 2-bromo-
2-Bromooctanoyl bromide
Identifiers:
SMILES:
CCCCCCC(Br)C(=O)Br
InChI:
InChI=1S/C8H14Br2O/c1-2-3-4-5-6-7(9)8(10)11/h7H,2-6H2,1H3
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 | 286.01 g/mol | CAS Common Chemistry |
| 286.00699999999995 g/mol | RDKit | |
| 283.941139268 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 |
| Molar Refractivity | 55.40800000000003 | RDKit |
