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Molecule
Bromodifluoroacetyl Chloride
CAS: 3832-48-2 · C2BrClF2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3832-48-2
- Molecular Formula
- C2BrClF2O
- Molecular Mass
- 193.37 g/mol
Identifiers
CAS Registry Number
3832-48-2
SMILES
O=C(Cl)C(F)(F)Br
InChI Key
LYJKGSALBRSKNL-UHFFFAOYSA-N
InChI
InChI=1S/C2BrClF2O/c3-2(5,6)1(4)7
Names and Synonyms
- Bromodifluoroacetyl Chloride Synonym
- Acetyl chloride, 2-bromo-2,2-difluoro- Synonym
- Acetyl chloride, bromodifluoro- Synonym
- 2-Bromo-2,2-difluoroacetyl chloride Synonym
- Bromodifluoroacetyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 193.37 g/mol | CAS Common Chemistry |
| 193.37400000000002 g/mol | RDKit | |
| 193.374 g/mol | RDKit | |
| 193.371 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Bromodifluoroacetyl_chloride | CAS Common Chemistry |
| Boiling Point | 50 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)C(F)(F)Br | CAS Common Chemistry |
| InChI | InChI=1S/C2BrClF2O/c3-2(5,6)1(4)7 | CAS Common Chemistry |
| InChI Key | InChIKey=LYJKGSALBRSKNL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Bromo-2,2-difluoroacetyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.7395 | RDKit |
| Molar Refractivity | 24.734 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 191.87891084 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
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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.
External Resources
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MW = 193.37 g/mol. Edit any field — others recompute live.
