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2,4-Dibromoanisole
CAS: 21702-84-1 | C7H6Br2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
21702-84-1
Molecular Formula:
C7H6Br2O
Molecular Mass:
265.93 g/mol
Names and Synonyms:
2,4-Dibromoanisole
Benzene, 2,4-dibromo-1-methoxy-
Anisole, 2,4-dibromo-
2,4-Dibromo-1-methoxybenzene
2,4-Dibromoanisole
1,5-Dibromo-2-methoxybenzene
1,3-Dibromo-4-methoxybenzene
Identifiers:
SMILES:
COc1ccc(Br)cc1Br
InChI:
InChI=1S/C7H6Br2O/c1-10-7-3-2-5(8)4-6(7)9/h2-4H,1H3
Key Properties
Boiling Point
100-102 °C @ Press: 1 Torr
CAS Common Chemistry
Melting Point
61 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 265.93 g/mol | CAS Common Chemistry |
| 265.932 g/mol | RDKit | |
| 263.878539012 g/mol | RDKit | |
| Boiling Point | 100-102 °C @ Press: 1 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 48.39400000000001 | RDKit |
