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1-Bromo-4-Propylbenzene
CAS: 588-93-2 | C9H11Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
588-93-2
Molecular Formula:
C9H11Br
Molecular Mass:
199.09 g/mol
Names and Synonyms:
1-Bromo-4-Propylbenzene
Benzene, 1-bromo-4-propyl-
NSC 97222
1-Propyl-4-bromobenzene
4-n-Propylbromobenzene
4-Propylphenylbromide
1-Bromo-4-propylbenzene
4-Bromopropylbenzene
4-Propyl-1-bromobenzene
4-Propylbromobenzene
Identifiers:
SMILES:
CCCc1ccc(Br)cc1
InChI:
InChI=1S/C9H11Br/c1-2-3-8-4-6-9(10)7-5-8/h4-7H,2-3H2,1H3
Key Properties
Boiling Point
85-86 °C
CAS Common Chemistry
Melting Point
-41.53 °C
CAS Common Chemistry
Density
1.28 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 199.09 g/mol | CAS Common Chemistry |
| 199.09099999999998 g/mol | RDKit | |
| 198.004412452 g/mol | RDKit | |
| Density | 1.28 g/cm³ | CAS Common Chemistry |
| 1.2830 g/cm3 @ Temp: 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 |
| Molar Refractivity | 48.13700000000002 | RDKit |
