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Trans-1,2-Dibromocyclohexane
CAS: 7429-37-0 | C6H10Br2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7429-37-0
Molecular Formula:
C6H10Br2
Molecular Mass:
241.95 g/mol
Names and Synonyms:
Trans-1,2-Dibromocyclohexane
Cyclohexane, 1,2-dibromo-, (1R,2R)-rel-
Cyclohexane, 1,2-dibromo-, trans-
rel-(1R,2R)-1,2-Dibromocyclohexane
trans-1,2-Dibromocyclohexane
(±)-trans-1,2-Dibromocyclohexane
1,2-trans-Dibromocyclohexane
NSC 92176
Identifiers:
SMILES:
Br[C@H]1CCCC[C@@H]1Br
InChI:
InChI=1/C6H10Br2/c7-5-3-1-2-4-6(5)8/h5-6H,1-4H2/t5-,6-/s2
Key Properties
Boiling Point
101 °C @ Press: 14 Torr
CAS Common Chemistry
Melting Point
-5 °C
CAS Common Chemistry
Density
1.77 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 | 241.95 g/mol | CAS Common Chemistry |
| 241.95399999999998 g/mol | RDKit | |
| 239.91492452 g/mol | RDKit | |
| Density | 1.77 g/cm³ | CAS Common Chemistry |
| 1.7701 g/cm3 @ Temp: 30 °C | CAS Common Chemistry | |
| Boiling Point | 101 °C @ Press: 14 Torr | CAS Common Chemistry |
| Canonical SMILES | BrC1CCCCC1Br | CAS Common Chemistry |
| InChI | InChI=1/C6H10Br2/c7-5-3-1-2-4-6(5)8/h5-6H,1-4H2/t5-,6-/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=CZNHKZKWKJNOTE-IOMOGOHMNA-N | CAS Common Chemistry |
| Melting Point | -5 °C | CAS Common Chemistry |
| Name | trans-1,2-Dibromocyclohexane | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 3.0874000000000015 | RDKit |
| Molar Refractivity | 43.898000000000025 | RDKit |
