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2-Bromocyclohexanone
CAS: 822-85-5 | C6H9BrO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
822-85-5
Molecular Formula:
C6H9BrO
Molecular Mass:
177.04 g/mol
Names and Synonyms:
2-Bromocyclohexanone
Cyclohexanone, 2-bromo-
Cyclohexanone, 2-bromo-, (±)-
2-Bromocyclohexanone
α-Bromocyclohexanone
2-Bromo-1-cyclohexanone
α-Monobromocyclohexanone
(±)-2-Bromo-1-cyclohexanone
Identifiers:
SMILES:
O=C1CCCCC1Br
InChI:
InChI=1S/C6H9BrO/c7-5-3-1-2-4-6(5)8/h5H,1-4H2
Key Properties
Boiling Point
89-90 °C @ Press: 14 Torr
CAS Common Chemistry
Density
1.35 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 | 177.04 g/mol | CAS Common Chemistry |
| 177.041 g/mol | RDKit | |
| 175.983677008 g/mol | RDKit | |
| Density | 1.35 g/cm³ | CAS Common Chemistry |
| 1.350 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 89-90 °C @ Press: 14 Torr | 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 | RDKit |
