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Molecule
1-Bromo-4-Propylbenzene
CAS: 588-93-2 · C9H11Br
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 588-93-2
- Molecular Formula
- C9H11Br
- Molecular Mass
- 199.09 g/mol
Identifiers
CAS Registry Number
588-93-2
SMILES
CCCc1ccc(Br)cc1
InChI Key
NUPWGLKBGVNSJX-UHFFFAOYSA-N
InChI
InChI=1S/C9H11Br/c1-2-3-8-4-6-9(10)7-5-8/h4-7H,2-3H2,1H3
Names and Synonyms
- 1-Bromo-4-Propylbenzene Systematic Name
- Benzene, 1-bromo-4-propyl- Synonym
- NSC 97222 Synonym
- 1-Propyl-4-bromobenzene Synonym
- 4-n-Propylbromobenzene Synonym
- 4-Propylphenylbromide Synonym
- 1-Bromo-4-propylbenzene Synonym
- 4-Bromopropylbenzene Synonym
- 4-Propyl-1-bromobenzene Synonym
- 4-Propylbromobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 199.09 g/mol | CAS Common Chemistry |
| 199.09099999999998 g/mol | RDKit | |
| 199.091 g/mol | RDKit | |
| Density | 1.28 g/cm³ | CAS Common Chemistry |
| 1.2830 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 85-86 °C | CAS Common Chemistry |
| Canonical SMILES | BrC1=CC=C(C=C1)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C9H11Br/c1-2-3-8-4-6-9(10)7-5-8/h4-7H,2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NUPWGLKBGVNSJX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -41.53 °C | CAS Common Chemistry |
| Name | 1-Bromo-4-propylbenzene | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.401600000000002 | RDKit |
| 3.4016 | RDKit | |
| 3.2 | chempirical lib | |
| Molar Refractivity | 48.13700000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 198.004412452 g/mol | RDKit |
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
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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 = 199.09 g/mol; density = 1.280 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H11Br.
