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1-Bromo-2-(1-Methylethoxy)Benzene
CAS: 701-07-5 | C9H11BrO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
701-07-5
Molecular Formula:
C9H11BrO
Molecular Mass:
215.09 g/mol
Names and Synonyms:
1-Bromo-2-(1-Methylethoxy)Benzene
Benzene, 1-bromo-2-(1-methylethoxy)-
Ether, o-bromophenyl isopropyl
1-Bromo-2-(1-methylethoxy)benzene
2-Isopropoxyphenyl bromide
o-Isopropoxyphenyl bromide
2-Bromo-1-isopropoxybenzene
1-Bromo-2-isopropoxybenzene
1-Bromo-2-propan-2-yloxybenzene
1-Bromo-2-(propan-2-yloxy)benzene
2-(2′-Bromophenoxy)propane
Identifiers:
SMILES:
CC(C)Oc1ccccc1Br
InChI:
InChI=1S/C9H11BrO/c1-7(2)11-9-6-4-3-5-8(9)10/h3-7H,1-2H3
Key Properties
Boiling Point
73 °C @ Press: 2 Torr
CAS Common Chemistry
Density
1.32 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 | 215.09 g/mol | CAS Common Chemistry |
| 215.08999999999997 g/mol | RDKit | |
| 213.999327072 g/mol | RDKit | |
| Density | 1.32 g/cm³ | CAS Common Chemistry |
| 1.322 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 73 °C @ Press: 2 Torr | CAS Common Chemistry |
| Canonical SMILES | BrC=1C=CC=CC1OC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H11BrO/c1-7(2)11-9-6-4-3-5-8(9)10/h3-7H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MMORVPBHAHXAHH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Bromo-2-(1-methylethoxy)benzene | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 3.2363000000000026 | RDKit |
| Molar Refractivity | 49.90600000000003 | RDKit |
