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Molecule
3-Bromoanisole
CAS: 2398-37-0 · C7H7BrO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2398-37-0
- Molecular Formula
- C7H7BrO
- Molecular Mass
- 187.04 g/mol
Identifiers
CAS Registry Number
2398-37-0
SMILES
COc1cccc(Br)c1
InChI Key
PLDWAJLZAAHOGG-UHFFFAOYSA-N
InChI
InChI=1S/C7H7BrO/c1-9-7-4-2-3-6(8)5-7/h2-5H,1H3
Names and Synonyms
- 3-Bromoanisole Synonym
- Benzene, 1-bromo-3-methoxy- Synonym
- Anisole, m-bromo- Synonym
- 1-Bromo-3-methoxybenzene Synonym
- m-Bromophenyl methyl ether Synonym
- 3-Bromoanisole Synonym
- 3-Methoxy-1-bromobenzene Synonym
- m-Bromoanisole Synonym
- 3-Methoxybromobenzene Synonym
- m-Bromomethoxybenzene Synonym
- m-Methoxybromobenzene Synonym
- m-Anisyl bromide Synonym
- 3-Methoxyphenyl bromide Synonym
- m-Methoxyphenyl bromide Synonym
- m-Bromoanisole Synonym
- NSC 82293 Synonym
- 3-Bromobenzene methyl ether Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 187.04 g/mol | CAS Common Chemistry |
| 187.036 g/mol | RDKit | |
| Boiling Point | 211 °C | CAS Common Chemistry |
| Canonical SMILES | BrC1=CC=CC(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H7BrO/c1-9-7-4-2-3-6(8)5-7/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PLDWAJLZAAHOGG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 106.7 °C | CAS Common Chemistry |
| Name | 3-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 | 2.457700000000001 | RDKit |
| 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
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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.
