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1-Bromo-2-(1-Methylethyl)Benzene
CAS: 7073-94-1 | C9H11Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7073-94-1
Molecular Formula:
C9H11Br
Molecular Mass:
199.09 g/mol
Names and Synonyms:
1-Bromo-2-(1-Methylethyl)Benzene
Benzene, 1-bromo-2-(1-methylethyl)-
Cumene, o-bromo-
1-Bromo-2-(1-methylethyl)benzene
1-Bromo-2-isopropylbenzene
2-Isopropylbromobenzene
o-Bromocumene
o-Isopropylphenyl bromide
2-Bromoisopropylbenzene
o-Isopropylbromobenzene
o-Bromoisopropylbenzene
2-Isopropylphenyl bromide
2-Bromocumene
2-Isopropyl-1-bromobenzene
1-Bromo-2-propan-2-ylbenzene
1-Bromo-2-(propan-2-yl)benzene
Identifiers:
SMILES:
CC(C)c1ccccc1Br
InChI:
InChI=1S/C9H11Br/c1-7(2)8-5-3-4-6-9(8)10/h3-7H,1-2H3
Key Properties
Boiling Point
90 °C @ Press: 15 Torr
CAS Common Chemistry
Melting Point
-58.90 °C
CAS Common Chemistry
Density
1.30 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 |
| 199.09099999999995 g/mol | RDKit | |
| 198.004412452 g/mol | RDKit | |
| Density | 1.30 g/cm³ | CAS Common Chemistry |
| 1.3035 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 90 °C @ Press: 15 Torr | CAS Common Chemistry |
| Canonical SMILES | BrC=1C=CC=CC1C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H11Br/c1-7(2)8-5-3-4-6-9(8)10/h3-7H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LECYCYNAEJDSIL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -58.90 °C | CAS Common Chemistry |
| Name | 1-Bromo-2-(1-methylethyl)benzene | 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 |
