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2-Bromo-5-Methoxybenzoyl Chloride
CAS: 56658-04-9 | C8H6BrClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
56658-04-9
Molecular Formula:
C8H6BrClO2
Molecular Mass:
249.49 g/mol
Names and Synonyms:
2-Bromo-5-Methoxybenzoyl Chloride
Benzoyl chloride, 2-bromo-5-methoxy-
2-Bromo-5-methoxybenzoyl chloride
2-Bromo-5-methoxybenzene-1-carbonyl chloride
Identifiers:
SMILES:
COc1ccc(Br)c(C(=O)Cl)c1
InChI:
InChI=1S/C8H6BrClO2/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3
Key Properties
Boiling Point
156-158 °C @ Press: 13 Torr
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 | 249.49 g/mol | CAS Common Chemistry |
| 249.49099999999999 g/mol | RDKit | |
| 247.923969212 g/mol | RDKit | |
| Boiling Point | 156-158 °C @ Press: 13 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)C1=CC(OC)=CC=C1Br | CAS Common Chemistry |
| InChI | InChI=1S/C8H6BrClO2/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RZCQJXVXRYIJQE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Bromo-5-methoxybenzoyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.8367000000000013 | RDKit |
| Molar Refractivity | 50.87750000000001 | RDKit |
