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Bromocyclohexane
CAS: 108-85-0 | C6H11Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
108-85-0
Molecular Formula:
C6H11Br
Molecular Mass:
163.06 g/mol
Names and Synonyms:
Bromocyclohexane
Cyclohexane, bromo-
Bromocyclohexane
Cyclohexyl bromide
1-Bromocyclohexane
NSC 11207
Identifiers:
SMILES:
BrC1CCCCC1
InChI:
InChI=1S/C6H11Br/c7-6-4-2-1-3-5-6/h6H,1-5H2
Key Properties
Boiling Point
166.2 °C
CAS Common Chemistry
Melting Point
-56.5 °C
CAS Common Chemistry
Density
1.33 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 | 163.06 g/mol | CAS Common Chemistry |
| 163.05799999999996 g/mol | RDKit | |
| 162.004412452 g/mol | RDKit | |
| Density | 1.33 g/cm³ | CAS Common Chemistry |
| 1.3332 g/cm3 @ Temp: 20.1 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Bromocyclohexane | CAS Common Chemistry |
| Boiling Point | 166.2 °C | CAS Common Chemistry |
| Canonical SMILES | BrC1CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H11Br/c7-6-4-2-1-3-5-6/h6H,1-5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=AQNQQHJNRPDOQV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -56.5 °C | CAS Common Chemistry |
| Name | Bromocyclohexane | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | 2.7140000000000004 | RDKit |
| Molar Refractivity | 35.8 | RDKit |
