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Molecule
2-Chloro-2,2-Difluoro-1,1-Ethanediol
CAS: 63034-47-9 · C2H3ClF2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 63034-47-9
- Molecular Formula
- C2H3ClF2O2
- Molecular Mass
- 132.49 g/mol
Identifiers
CAS Registry Number
63034-47-9
SMILES
OC(O)C(F)(F)Cl
InChI Key
NBVGJCUYDBSJDL-UHFFFAOYSA-N
InChI
InChI=1S/C2H3ClF2O2/c3-2(4,5)1(6)7/h1,6-7H
Names and Synonyms
- 2-Chloro-2,2-Difluoro-1,1-Ethanediol Systematic Name
- 1,1-Ethanediol, 2-chloro-2,2-difluoro- Synonym
- 2-Chloro-2,2-difluoro-1,1-ethanediol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 132.49 g/mol | CAS Common Chemistry |
| 132.493 g/mol | RDKit | |
| Canonical SMILES | FC(F)(Cl)C(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C2H3ClF2O2/c3-2(4,5)1(6)7/h1,6-7H | CAS Common Chemistry |
| InChI Key | InChIKey=NBVGJCUYDBSJDL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Chloro-2,2-difluoro-1,1-ethanediol | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 0.12869999999999993 | RDKit |
| 0.1287 | RDKit | |
| Molar Refractivity | 19.025599999999997 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 131.978963456 g/mol | RDKit |
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 = 132.49 g/mol. Edit any field — others recompute live.
