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Molecule
Chlorodifluoroacetic Acid
CAS: 76-04-0 · C2HClF2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 76-04-0
- Molecular Formula
- C2HClF2O2
- Molecular Mass
- 130.48 g/mol
Identifiers
CAS Registry Number
76-04-0
SMILES
O=C(O)C(F)(F)Cl
InChI Key
OAWAZQITIZDJRB-UHFFFAOYSA-N
InChI
InChI=1S/C2HClF2O2/c3-2(4,5)1(6)7/h(H,6,7)
Names and Synonyms
- Chlorodifluoroacetic Acid Common Name
- Acetic acid, 2-chloro-2,2-difluoro- Synonym
- Acetic acid, chlorodifluoro- Synonym
- 2-Chloro-2,2-difluoroacetic acid Synonym
- Chlorodifluoroacetic acid Synonym
- Monochlorodifluoroacetic acid Synonym
- NSC 60298 Synonym
- 2,2-Difluoro-2-chloroacetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 130.48 g/mol | CAS Common Chemistry |
| 130.47700000000003 g/mol | RDKit | |
| 130.477 g/mol | RDKit | |
| 130.474 g/mol | chempirical lib | |
| Boiling Point | 122 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(F)(F)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C2HClF2O2/c3-2(4,5)1(6)7/h(H,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=OAWAZQITIZDJRB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 25 °C | CAS Common Chemistry |
| Name | Chlorodifluoroacetic 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 | 0.9026000000000001 | RDKit |
| 0.9026 | RDKit | |
| Molar Refractivity | 18.4358 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 129.963313392 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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.
External Resources
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MW = 130.48 g/mol. Edit any field — others recompute live.
