Back to Search
Molecule
1-Bromo-4-(Trans-4-Propylcyclohexyl)Benzene
CAS: 86579-53-5 · C15H21Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 86579-53-5
- Molecular Formula
- C15H21Br
- Molecular Mass
- 281.24 g/mol
Identifiers
CAS Registry Number
86579-53-5
SMILES
CCC[C@H]1CC[C@H](c2ccc(Br)cc2)CC1
InChI Key
GMZABADCQVWQPS-JOCQHMNTNA-N
InChI
InChI=1/C15H21Br/c1-2-3-12-4-6-13(7-5-12)14-8-10-15(16)11-9-14/h8-13H,2-7H2,1H3/t12-,13-
Names and Synonyms
- 1-Bromo-4-(Trans-4-Propylcyclohexyl)Benzene Systematic Name
- Benzene, 1-bromo-4-(trans-4-propylcyclohexyl)- Synonym
- 1-Bromo-4-(trans-4-propylcyclohexyl)benzene Synonym
- p-(trans-4-Propylcyclohexyl)bromobenzene Synonym
- 4-(trans-4-Propylcyclohexyl)bromobenzene Synonym
- 1-Bromo-4-[trans-(4′-propyl)cyclohexyl]benzene Synonym
- trans-1-Bromo-4-(4-propylcyclohexyl)benzene Synonym
- 1-Bromo-4-(trans-4-n-propylcyclohexyl)benzene Synonym
- Benzene, 1-bromo-4-(4-propylcyclohexyl)-, trans- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 281.24 g/mol | CAS Common Chemistry |
| 281.2370000000001 g/mol | RDKit | |
| 281.237 g/mol | RDKit | |
| Canonical SMILES | BrC1=CC=C(C=C1)C2CCC(CCC)CC2 | CAS Common Chemistry |
| InChI | InChI=1/C15H21Br/c1-2-3-12-4-6-13(7-5-12)14-8-10-15(16)11-9-14/h8-13H,2-7H2,1H3/t12-,13- | CAS Common Chemistry |
| InChI Key | InChIKey=GMZABADCQVWQPS-JOCQHMNTNA-N | CAS Common Chemistry |
| Name | 1-Bromo-4-(trans-4-propylcyclohexyl)benzene | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 5.523000000000004 | RDKit |
| 5.523 | RDKit | |
| 5.29 | chempirical lib | |
| Molar Refractivity | 73.74900000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 280.08266277200005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 281.24 g/mol. Edit any field — others recompute live.
