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Molecule
1-Bromo-4-Cyclohexylbenzene
CAS: 25109-28-8 · C12H15Br
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 25109-28-8
- Molecular Formula
- C12H15Br
- Molecular Mass
- 239.16 g/mol
Identifiers
CAS Registry Number
25109-28-8
SMILES
Brc1ccc(C2CCCCC2)cc1
InChI Key
LVIJLEREXMVRAN-UHFFFAOYSA-N
InChI
InChI=1S/C12H15Br/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h6-10H,1-5H2
Names and Synonyms
- 1-Bromo-4-Cyclohexylbenzene Systematic Name
- Benzene, 1-bromo-4-cyclohexyl- Synonym
- Cyclohexane, (p-bromophenyl)- Synonym
- 1-Bromo-4-cyclohexylbenzene Synonym
- 4-Cyclohexylbromobenzene Synonym
- 4-Bromocyclohexylbenzene Synonym
- p-Bromocyclohexylbenzene Synonym
- NSC 67355 Synonym
- (4-Bromophenyl)cyclohexane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 239.16 g/mol | CAS Common Chemistry |
| 239.15599999999992 g/mol | RDKit | |
| 239.156 g/mol | RDKit | |
| Density | 1.29 g/cm³ | CAS Common Chemistry |
| 1.288 g/cm3 @ 18 °C | CAS Common Chemistry | |
| Canonical SMILES | BrC1=CC=C(C=C1)C2CCCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H15Br/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h6-10H,1-5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LVIJLEREXMVRAN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Bromo-4-cyclohexylbenzene | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.496800000000003 | RDKit |
| 4.4968 | RDKit | |
| 4.12 | chempirical lib | |
| Molar Refractivity | 59.96800000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 238.03571258 g/mol | RDKit |
| Boiling Point | 153-155 °C @ 9 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 239.16 g/mol; density = 1.290 g/mL. Edit any field — others recompute live.
