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Molecule
2-Bromoanisole
CAS: 578-57-4 · C7H7BrO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 578-57-4
- Molecular Formula
- C7H7BrO
- Molecular Mass
- 187.04 g/mol
Identifiers
CAS Registry Number
578-57-4
SMILES
COc1ccccc1Br
InChI Key
HTDQSWDEWGSAMN-UHFFFAOYSA-N
InChI
InChI=1S/C7H7BrO/c1-9-7-5-3-2-4-6(7)8/h2-5H,1H3
Names and Synonyms
- 2-Bromoanisole Systematic Name
- 2-Bromo-1-methoxybenzene Synonym
- Benzene, 1-bromo-2-methoxy- Synonym
- Anisole, o-bromo- Synonym
- 1-Bromo-2-methoxybenzene Synonym
- o-Methoxybromobenzene Synonym
- o-Bromoanisole Synonym
- o-Bromophenyl methyl ether Synonym
- 2-Bromoanisole Synonym
- o-Methoxyphenyl bromide Synonym
- 2-Methoxyphenyl bromide Synonym
- 2-Methoxybromobenzene Synonym
- o-Anisyl bromide Synonym
- o-Bromomethoxybenzene Synonym
- 2-Bromomethoxybenzene Synonym
- NSC 6977 Synonym
- 2-Methoxy-1-bromobenzene Synonym
- 2-Bromo-3-methoxybenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 187.04 g/mol | CAS Common Chemistry |
| 187.03599999999997 g/mol | RDKit | |
| 187.036 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2-Bromoanisole | CAS Common Chemistry |
| Boiling Point | 216 °C | CAS Common Chemistry |
| Canonical SMILES | BrC=1C=CC=CC1OC | CAS Common Chemistry |
| InChI | InChI=1S/C7H7BrO/c1-9-7-5-3-2-4-6(7)8/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HTDQSWDEWGSAMN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 2.5 °C | CAS Common Chemistry |
| Name | 2-Bromoanisole | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 2.4577 | RDKit |
| Molar Refractivity | 40.69400000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 185.968026944 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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 = 187.04 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7BrO.
