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Molecule
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
Identifiers
CAS Registry Number
111771-13-2
SMILES
O=C(Cl)c1cc(F)ccc1Br
InChI Key
QIFDGTIOMAVGAQ-UHFFFAOYSA-N
InChI
InChI=1S/C7H3BrClFO/c8-6-2-1-4(10)3-5(6)7(9)11/h1-3H
Names and Synonyms
- 2-Bromo-5-Fluorobenzoyl Chloride Systematic Name
- Benzoyl chloride, 2-bromo-5-fluoro- Synonym
- 2-Bromo-5-fluorobenzoyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 237.45 g/mol | CAS Common Chemistry |
| 237.455 g/mol | RDKit | |
| 237.452 g/mol | chempirical lib | |
| 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 |
| 2.68 | chempirical lib | |
| Molar Refractivity | 44.28350000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 235.903982716 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 237.45 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H3BrClFO.
