Back to Search
1-Bromo-4-Isopropylbenzene
CAS: 586-61-8 | C9H11Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
586-61-8
Molecular Formula:
C9H11Br
Molecular Mass:
199.09 g/mol
Names and Synonyms:
1-Bromo-4-Isopropylbenzene
Benzene, 1-bromo-4-(1-methylethyl)-
Cumene, p-bromo-
1-Bromo-4-(1-methylethyl)benzene
p-Bromocumene
4-Bromocumene
4-Isopropylbromobenzene
1-Bromo-4-isopropylbenzene
2-(4-Bromophenyl)propane
2-(p-Bromophenyl)propane
4-Bromoisopropylbenzene
p-Isopropylbromobenzene
4-Isopropylphenyl bromide
p-Isopropylphenyl bromide
NSC 97223
p-Bromoisopropylbenzene
4-Bromo-1-isopropylbenzene
1-Bromo-4-(propan-2-yl)benzene
Identifiers:
SMILES:
CC(C)c1ccc(Br)cc1
InChI:
InChI=1S/C9H11Br/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,1-2H3
Key Properties
Boiling Point
218.7 °C
CAS Common Chemistry
Melting Point
-22.5 °C
CAS Common Chemistry
Density
1.31 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 | 1.31 g/cm³ | CAS Common Chemistry |
| 1.3145 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 218.7 °C | CAS Common Chemistry |
| Canonical SMILES | BrC1=CC=C(C=C1)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H11Br/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MOZHUOIQYVYEPN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -22.5 °C | CAS Common Chemistry |
| Name | 1-Bromo-4-isopropylbenzene | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 3.5725000000000025 | RDKit |
| Molar Refractivity | 48.23100000000002 | RDKit |
