Back to Search
Molecule
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
Identifiers
CAS Registry Number
701-07-5
SMILES
CC(C)Oc1ccccc1Br
InChI Key
MMORVPBHAHXAHH-UHFFFAOYSA-N
InChI
InChI=1S/C9H11BrO/c1-7(2)11-9-6-4-3-5-8(9)10/h3-7H,1-2H3
Names and Synonyms
- 1-Bromo-2-(1-Methylethoxy)Benzene Systematic Name
- Benzene, 1-bromo-2-(1-methylethoxy)- Synonym
- Ether, o-bromophenyl isopropyl Synonym
- 1-Bromo-2-(1-methylethoxy)benzene Synonym
- 2-Isopropoxyphenyl bromide Synonym
- o-Isopropoxyphenyl bromide Synonym
- 2-Bromo-1-isopropoxybenzene Synonym
- 1-Bromo-2-isopropoxybenzene Synonym
- 1-Bromo-2-propan-2-yloxybenzene Synonym
- 1-Bromo-2-(propan-2-yloxy)benzene Synonym
- 2-(2′-Bromophenoxy)propane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 215.09 g/mol | CAS Common Chemistry |
| 215.08999999999997 g/mol | RDKit | |
| Density | 1.32 g/cm³ | CAS Common Chemistry |
| 1.322 g/cm3 @ 20 °C | 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 |
| 3.2363 | RDKit | |
| Molar Refractivity | 49.90600000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 213.999327072 g/mol | RDKit |
| Boiling Point | 73 °C @ 2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 215.09 g/mol; density = 1.320 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H11BrO.
