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Molecule
2-Bromo-2,2-Difluoroacetic Acid
CAS: 354-08-5 · C2HBrF2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 354-08-5
- Molecular Formula
- C2HBrF2O2
- Molecular Mass
- 174.93 g/mol
Identifiers
CAS Registry Number
354-08-5
SMILES
O=C(O)C(F)(F)Br
InChI Key
LZCMQBRCQWOSHZ-UHFFFAOYSA-N
InChI
InChI=1S/C2HBrF2O2/c3-2(4,5)1(6)7/h(H,6,7)
Names and Synonyms
- 2-Bromo-2,2-Difluoroacetic Acid Synonym
- Acetic acid, 2-bromo-2,2-difluoro- Synonym
- Acetic acid, bromodifluoro- Synonym
- 2-Bromo-2,2-difluoroacetic acid Synonym
- Bromodifluoroacetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.93 g/mol | CAS Common Chemistry |
| 174.928 g/mol | RDKit | |
| Boiling Point | 155-160 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(F)(F)Br | CAS Common Chemistry |
| InChI | InChI=1S/C2HBrF2O2/c3-2(4,5)1(6)7/h(H,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=LZCMQBRCQWOSHZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 112-113 °C @ Solvent: Benzene | CAS Common Chemistry |
| Name | 2-Bromo-2,2-difluoroacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.0587 | RDKit |
| Molar Refractivity | 21.5098 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 173.912797812 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
100
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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 = 174.93 g/mol. Edit any field — others recompute live.
