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3-Bromobenzoyl Chloride
CAS: 1711-09-7 | C7H4BrClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1711-09-7
Molecular Formula:
C7H4BrClO
Molecular Mass:
219.46 g/mol
Names and Synonyms:
3-Bromobenzoyl Chloride
Benzoyl chloride, 3-bromo-
Benzoyl chloride, m-bromo-
3-Bromobenzoyl chloride
m-Bromobenzoyl chloride
NSC 100315
Identifiers:
SMILES:
O=C(Cl)c1cccc(Br)c1
InChI:
InChI=1S/C7H4BrClO/c8-6-3-1-2-5(4-6)7(9)10/h1-4H
Key Properties
Boiling Point
84.5-86.5 °C @ Press: 3 Torr
CAS Common Chemistry
Melting Point
139.5-141.3 °C @ Solvent: Ligroine, Dichloromethane
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 | 219.46 g/mol | CAS Common Chemistry |
| 219.46499999999997 g/mol | RDKit | |
| 217.913404528 g/mol | RDKit | |
| Boiling Point | 84.5-86.5 °C @ Press: 3 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)C=1C=CC=C(Br)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H4BrClO/c8-6-3-1-2-5(4-6)7(9)10/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=PBOOZQFGWNZNQE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 139.5-141.3 °C @ Solvent: Ligroine, Dichloromethane | CAS Common Chemistry |
| Name | 3-Bromobenzoyl chloride | 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 | 17.07 Ų | RDKit |
| LogP | 2.828100000000001 | RDKit |
| Molar Refractivity | 44.32550000000001 | RDKit |
