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Molecule
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
Identifiers
CAS Registry Number
7429-37-0
SMILES
Br[C@H]1CCCC[C@@H]1Br
InChI Key
CZNHKZKWKJNOTE-IOMOGOHMNA-N
InChI
InChI=1/C6H10Br2/c7-5-3-1-2-4-6(5)8/h5-6H,1-4H2/t5-,6-/s2
Names and Synonyms
- Trans-1,2-Dibromocyclohexane Synonym
- Cyclohexane, 1,2-dibromo-, (1R,2R)-rel- Synonym
- Cyclohexane, 1,2-dibromo-, trans- Synonym
- rel-(1R,2R)-1,2-Dibromocyclohexane Synonym
- trans-1,2-Dibromocyclohexane Synonym
- (±)-trans-1,2-Dibromocyclohexane Synonym
- 1,2-trans-Dibromocyclohexane Synonym
- NSC 92176 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 241.95 g/mol | CAS Common Chemistry |
| 241.95399999999998 g/mol | RDKit | |
| 241.954 g/mol | RDKit | |
| Density | 1.77 g/cm³ | CAS Common Chemistry |
| 1.7701 g/cm3 @ 30 °C | 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 |
| 3.0874 | RDKit | |
| Molar Refractivity | 43.898000000000025 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 239.91492452 g/mol | RDKit |
| Boiling Point | 101 °C @ 14 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 241.95 g/mol; density = 1.770 g/mL. Edit any field — others recompute live.
