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2-Bromo-5-Fluorobenzoyl Chloride
CAS: 111771-13-2 | C7H3BrClFO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
111771-13-2
Molecular Formula:
C7H3BrClFO
Molecular Mass:
237.45 g/mol
Names and Synonyms:
2-Bromo-5-Fluorobenzoyl Chloride
Benzoyl chloride, 2-bromo-5-fluoro-
2-Bromo-5-fluorobenzoyl chloride
Identifiers:
SMILES:
O=C(Cl)c1cc(F)ccc1Br
InChI:
InChI=1S/C7H3BrClFO/c8-6-2-1-4(10)3-5(6)7(9)11/h1-3H
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 | 237.45 g/mol | CAS Common Chemistry |
| 237.455 g/mol | RDKit | |
| 235.903982716 g/mol | RDKit | |
| Canonical SMILES | O=C(Cl)C1=CC(F)=CC=C1Br | CAS Common Chemistry |
| InChI | InChI=1S/C7H3BrClFO/c8-6-2-1-4(10)3-5(6)7(9)11/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=QIFDGTIOMAVGAQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Bromo-5-fluorobenzoyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 2.9672 | RDKit |
| Molar Refractivity | 44.28350000000001 | RDKit |
