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Molecule
2-Bromocyclohexanone
CAS: 822-85-5 · C6H9BrO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 822-85-5
- Molecular Formula
- C6H9BrO
- Molecular Mass
- 177.04 g/mol
Identifiers
CAS Registry Number
822-85-5
SMILES
O=C1CCCCC1Br
InChI Key
KDXYEWRAWRZXFT-UHFFFAOYSA-N
InChI
InChI=1S/C6H9BrO/c7-5-3-1-2-4-6(5)8/h5H,1-4H2
Names and Synonyms
- 2-Bromocyclohexanone Synonym
- Cyclohexanone, 2-bromo- Synonym
- Cyclohexanone, 2-bromo-, (±)- Synonym
- 2-Bromocyclohexanone Synonym
- α-Bromocyclohexanone Synonym
- 2-Bromo-1-cyclohexanone Synonym
- α-Monobromocyclohexanone Synonym
- (±)-2-Bromo-1-cyclohexanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 177.04 g/mol | CAS Common Chemistry |
| 177.041 g/mol | RDKit | |
| Density | 1.35 g/cm³ | CAS Common Chemistry |
| 1.350 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C1CCCCC1Br | CAS Common Chemistry |
| InChI | InChI=1S/C6H9BrO/c7-5-3-1-2-4-6(5)8/h5H,1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KDXYEWRAWRZXFT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Bromocyclohexanone | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.893 | RDKit |
| Molar Refractivity | 36.19 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 175.983677008 g/mol | RDKit |
| Boiling Point | 89-90 °C @ 14 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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.
External Resources
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MW = 177.04 g/mol; density = 1.350 g/mL. Edit any field — others recompute live.
