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Bromocyclooctane
CAS: 1556-09-8 | C8H15Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1556-09-8
Molecular Formula:
C8H15Br
Molecular Mass:
191.11 g/mol
Names and Synonyms:
Bromocyclooctane
Cyclooctane, bromo-
Bromocyclooctane
Cyclooctyl bromide
NSC 226433
Identifiers:
SMILES:
BrC1CCCCCCC1
InChI:
InChI=1S/C8H15Br/c9-8-6-4-2-1-3-5-7-8/h8H,1-7H2
Key Properties
Boiling Point
97 °C @ Press: 15 Torr
CAS Common Chemistry
Density
1.28 g/cm³
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 | 191.11 g/mol | CAS Common Chemistry |
| 191.11199999999994 g/mol | RDKit | |
| 190.03571258 g/mol | RDKit | |
| Density | 1.28 g/cm³ | CAS Common Chemistry |
| 1.282 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 97 °C @ Press: 15 Torr | CAS Common Chemistry |
| Canonical SMILES | BrC1CCCCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H15Br/c9-8-6-4-2-1-3-5-7-8/h8H,1-7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KFKLBMQLKLKHLU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Bromocyclooctane | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.494200000000002 | RDKit |
| Molar Refractivity | 45.03400000000003 | RDKit |
