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Molecule
3-Chloro-5-Fluorophenol
CAS: 202982-70-5 · C6H4ClFO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 202982-70-5
- Molecular Formula
- C6H4ClFO
- Molecular Mass
- 146.55 g/mol
Identifiers
CAS Registry Number
202982-70-5
SMILES
Oc1cc(F)cc(Cl)c1
InChI Key
ZMFBYTAAMHWQHD-UHFFFAOYSA-N
InChI
InChI=1S/C6H4ClFO/c7-4-1-5(8)3-6(9)2-4/h1-3,9H
Names and Synonyms
- 3-Chloro-5-Fluorophenol Synonym
- Phenol, 3-chloro-5-fluoro- Synonym
- 3-Chloro-5-fluorophenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 146.55 g/mol | CAS Common Chemistry |
| 146.548 g/mol | RDKit | |
| 146.545 g/mol | chempirical lib | |
| Canonical SMILES | FC=1C=C(Cl)C=C(O)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4ClFO/c7-4-1-5(8)3-6(9)2-4/h1-3,9H | CAS Common Chemistry |
| InChI Key | InChIKey=ZMFBYTAAMHWQHD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Chloro-5-fluorophenol | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.1847000000000003 | RDKit |
| 2.1847 | RDKit | |
| Molar Refractivity | 33.0748 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 145.993470648 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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.
External Resources
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MW = 146.55 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H4ClFO.
