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Molecule
2-Bromo-4-Methylanisole
CAS: 22002-45-5 · C8H9BrO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 22002-45-5
- Molecular Formula
- C8H9BrO
- Molecular Mass
- 201.06 g/mol
Identifiers
CAS Registry Number
22002-45-5
SMILES
COc1ccc(C)cc1Br
InChI Key
DHPUIKWBNXTXOB-UHFFFAOYSA-N
InChI
InChI=1S/C8H9BrO/c1-6-3-4-8(10-2)7(9)5-6/h3-5H,1-2H3
Names and Synonyms
- 2-Bromo-4-Methylanisole Systematic Name
- Benzene, 2-bromo-1-methoxy-4-methyl- Synonym
- Anisole, 2-bromo-4-methyl- Synonym
- 2-Bromo-1-methoxy-4-methylbenzene Synonym
- 2-Bromo-4-methylanisole Synonym
- 3-Bromo-4-methoxytoluene Synonym
- m-Bromo-p-methoxytoluene Synonym
- 1-Bromo-2-methoxy-5-methylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 201.06 g/mol | CAS Common Chemistry |
| 201.063 g/mol | RDKit | |
| Canonical SMILES | BrC1=CC(=CC=C1OC)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H9BrO/c1-6-3-4-8(10-2)7(9)5-6/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DHPUIKWBNXTXOB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 199 °C | CAS Common Chemistry |
| Name | 2-Bromo-4-methylanisole | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 2.7661200000000017 | RDKit |
| 2.7661 | RDKit | |
| 2.52 | chempirical lib | |
| Molar Refractivity | 45.43100000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 199.983677008 g/mol | RDKit |
| Boiling Point | 222 °C @ 760 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
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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
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MW = 201.06 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9BrO.
