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Molecule
Chlorodifluoroacetamide
CAS: 354-28-9 · C2H2ClF2NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 354-28-9
- Molecular Formula
- C2H2ClF2NO
- Molecular Mass
- 129.49 g/mol
Identifiers
CAS Registry Number
354-28-9
SMILES
N=C(O)C(F)(F)Cl
InChI Key
PSAKKOKLSDIKEK-UHFFFAOYSA-N
InChI
InChI=1S/C2H2ClF2NO/c3-2(4,5)1(6)7/h(H2,6,7)
Names and Synonyms
- Chlorodifluoroacetamide Synonym
- Acetamide, 2-chloro-2,2-difluoro- Synonym
- 2-Chloro-2,2-difluoroacetamide Synonym
- Chlorodifluoroacetamide Synonym
- NSC 9448 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 129.49 g/mol | CAS Common Chemistry |
| 129.493 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C(F)(F)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C2H2ClF2NO/c3-2(4,5)1(6)7/h(H2,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=PSAKKOKLSDIKEK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 78.5 °C | CAS Common Chemistry |
| Name | Chlorodifluoroacetamide | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 44.08 Ų | RDKit |
| LogP | 1.35327 | RDKit |
| 1.3533 | RDKit | |
| 1.22 | chempirical lib | |
| Molar Refractivity | 21.1555 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 128.979297804 g/mol | RDKit |
| Boiling Point | 93 °C @ 18 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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.
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MW = 129.49 g/mol. Edit any field — others recompute live.
