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Molecule
3-Bromo-4-Chloroanisole
CAS: 2732-80-1 · C7H6BrClO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2732-80-1
- Molecular Formula
- C7H6BrClO
- Molecular Mass
- 221.48 g/mol
Identifiers
CAS Registry Number
2732-80-1
SMILES
COc1ccc(Cl)c(Br)c1
InChI Key
SQHMXVXKKCXIGN-UHFFFAOYSA-N
InChI
InChI=1S/C7H6BrClO/c1-10-5-2-3-7(9)6(8)4-5/h2-4H,1H3
Names and Synonyms
- 3-Bromo-4-Chloroanisole Systematic Name
- Benzene, 2-bromo-1-chloro-4-methoxy- Synonym
- Anisole, 3-bromo-4-chloro- Synonym
- 2-Bromo-1-chloro-4-methoxybenzene Synonym
- 3-Bromo-4-chloroanisole Synonym
- 1-Bromo-2-chloro-5-methoxybenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 221.48 g/mol | CAS Common Chemistry |
| 221.481 g/mol | RDKit | |
| 221.478 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=CC=C(OC)C=C1Br | CAS Common Chemistry |
| InChI | InChI=1S/C7H6BrClO/c1-10-5-2-3-7(9)6(8)4-5/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SQHMXVXKKCXIGN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Bromo-4-chloroanisole | 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 | 3.1111000000000013 | RDKit |
| 3.1111 | RDKit | |
| Molar Refractivity | 45.704000000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 219.929054592 g/mol | RDKit |
| Boiling Point | 91-93 °C @ 2 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
80
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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 = 221.48 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6BrClO.
