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Molecule
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
Identifiers
CAS Registry Number
1556-09-8
SMILES
BrC1CCCCCCC1
InChI Key
KFKLBMQLKLKHLU-UHFFFAOYSA-N
InChI
InChI=1S/C8H15Br/c9-8-6-4-2-1-3-5-7-8/h8H,1-7H2
Names and Synonyms
- Bromocyclooctane Synonym
- Cyclooctane, bromo- Synonym
- Bromocyclooctane Synonym
- Cyclooctyl bromide Synonym
- NSC 226433 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 191.11 g/mol | CAS Common Chemistry |
| 191.11199999999994 g/mol | RDKit | |
| 191.112 g/mol | RDKit | |
| Density | 1.28 g/cm³ | CAS Common Chemistry |
| 1.282 g/cm3 @ 20 °C | 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 |
| 3.4942 | RDKit | |
| Molar Refractivity | 45.03400000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 190.03571258 g/mol | RDKit |
| Boiling Point | 97 °C @ 15 Torr | CAS Common Chemistry |
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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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 = 191.11 g/mol; density = 1.280 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H15Br.
