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1-Bromo-3-Isopropoxybenzene
CAS: 131738-73-3 | C9H11BrO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
131738-73-3
Molecular Formula:
C9H11BrO
Molecular Mass:
215.09 g/mol
Names and Synonyms:
1-Bromo-3-Isopropoxybenzene
Benzene, 1-bromo-3-(1-methylethoxy)-
1-Bromo-3-(1-methylethoxy)benzene
1-Bromo-3-isopropoxybenzene
3-Isopropoxyphenyl bromide
1-Bromo-3-[(1-methylethyl)oxy]benzene
3-Bromo-1-isopropoxybenzene
1-Bromo-3-[(propan-2-yl)oxy]benzene
1-Bromo-3-propan-2-yloxybenzene
1-Bromo-3-(propan-2-yloxy)benzene
Identifiers:
SMILES:
CC(C)Oc1cccc(Br)c1
InChI:
InChI=1S/C9H11BrO/c1-7(2)11-9-5-3-4-8(10)6-9/h3-7H,1-2H3
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 | |
| Canonical SMILES | BrC1=CC=CC(OC(C)C)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H11BrO/c1-7(2)11-9-5-3-4-8(10)6-9/h3-7H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JYWJZIQSPRFCDB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Bromo-3-isopropoxybenzene | 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 | 3.2363000000000017 | RDKit |
| Molar Refractivity | 49.90600000000003 | RDKit |
