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Molecule
2,4-Dibromoanisole
CAS: 21702-84-1 · C7H6Br2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 21702-84-1
- Molecular Formula
- C7H6Br2O
- Molecular Mass
- 265.93 g/mol
Identifiers
CAS Registry Number
21702-84-1
SMILES
COc1ccc(Br)cc1Br
InChI Key
XGXUGXPKRBQINS-UHFFFAOYSA-N
InChI
InChI=1S/C7H6Br2O/c1-10-7-3-2-5(8)4-6(7)9/h2-4H,1H3
Names and Synonyms
- 2,4-Dibromoanisole Synonym
- Benzene, 2,4-dibromo-1-methoxy- Synonym
- Anisole, 2,4-dibromo- Synonym
- 2,4-Dibromo-1-methoxybenzene Synonym
- 2,4-Dibromoanisole Synonym
- 1,5-Dibromo-2-methoxybenzene Synonym
- 1,3-Dibromo-4-methoxybenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 265.93 g/mol | CAS Common Chemistry |
| 265.932 g/mol | RDKit | |
| Canonical SMILES | BrC1=CC=C(OC)C(Br)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6Br2O/c1-10-7-3-2-5(8)4-6(7)9/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XGXUGXPKRBQINS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 61 °C | CAS Common Chemistry |
| Name | 2,4-Dibromoanisole | 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 | 3.220200000000001 | RDKit |
| 3.2202 | RDKit | |
| Molar Refractivity | 48.39400000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 263.878539012 g/mol | RDKit |
| Boiling Point | 100-102 °C @ 1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 265.93 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6Br2O.
