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Molecule
Cyclohexanamine, Hydrobromide (1:1)
CAS: 26227-54-3 · C6H14BrN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 26227-54-3
- Molecular Formula
- C6H14BrN
- Molecular Mass
- 180.09 g/mol
Identifiers
CAS Registry Number
26227-54-3
SMILES
Br.NC1CCCCC1
InChI Key
QOHWJRRXQPGIQW-UHFFFAOYSA-N
InChI
InChI=1S/C6H13N.BrH/c7-6-4-2-1-3-5-6;/h6H,1-5,7H2;1H
Names and Synonyms
- Cyclohexanamine, Hydrobromide (1:1) Synonym
- Cyclohexanamine, hydrobromide (1:1) Synonym
- Cyclohexylamine, hydrobromide Synonym
- Cyclohexanamine, hydrobromide Synonym
- Cyclohexylammonium bromide Synonym
- NSC 613661 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.09 g/mol | CAS Common Chemistry |
| 180.08899999999994 g/mol | RDKit | |
| 180.089 g/mol | RDKit | |
| Canonical SMILES | Br.NC1CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H13N.BrH/c7-6-4-2-1-3-5-6;/h6H,1-5,7H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=QOHWJRRXQPGIQW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 196-197 °C | CAS Common Chemistry |
| Name | Cyclohexanamine, hydrobromide (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 1.8557000000000001 | RDKit |
| 1.8557 | RDKit | |
| Molar Refractivity | 41.38240000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 179.030961548 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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 = 180.09 g/mol. Edit any field — others recompute live.
